SACADA 3D

xxx

Array
(
    [0] => Array
        (
            [id] => 435
            [topology] => tzs
            [link_rcsr] => http://rcsr.net/nets/tzs
            [in_col] => 1
            [transitivity] => [1343]
            [space_group] => I4/mcm
            [pearson] => tI16
            [cn] => 4
            [Year] => 2004
            [cn_sort] => 004-
            [topology_str] => tzs
            [sp_atoms] => 
            [caid] => 76
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.158
            [e_gap] => 
            [energy] => 0.323
            [bulk_mod] => 387.2
            [shear_mod] => 369.5
            [vicker_hard] => 64.3
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 436
            [topology] => tzs
            [link_rcsr] => http://rcsr.net/nets/tzs
            [in_col] => 1
            [transitivity] => [1343]
            [space_group] => I4/mcm
            [pearson] => tI16
            [cn] => 4
            [Year] => 2004
            [cn_sort] => 004-
            [topology_str] => tzs
            [sp_atoms] => 
            [caid] => 76
            [nn] => 1
            [name] => 3D (4,0)-I
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2004_JPhysCondMat_16_9083
            [publ_year] => 2004
            [ref] => 
        )

    [2] => Array
        (
            [id] => 437
            [topology] => tzs
            [link_rcsr] => http://rcsr.net/nets/tzs
            [in_col] => 1
            [transitivity] => [1343]
            [space_group] => I4/mcm
            [pearson] => tI16
            [cn] => 4
            [Year] => 2004
            [cn_sort] => 004-
            [topology_str] => tzs
            [sp_atoms] => 
            [caid] => 76
            [nn] => 2
            [name] => TA6
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2011_Journal of Experimental and Theoretical Physics_113_1_ 86
            [publ_year] => 2011
            [ref] => 
        )

    [3] => Array
        (
            [id] => 438
            [topology] => tzs
            [link_rcsr] => http://rcsr.net/nets/tzs
            [in_col] => 1
            [transitivity] => [1343]
            [space_group] => I4/mcm
            [pearson] => tI16
            [cn] => 4
            [Year] => 2004
            [cn_sort] => 004-
            [topology_str] => tzs
            [sp_atoms] => 
            [caid] => 76
            [nn] => 3
            [name] => TA6
            [pressure] => 35
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/book_Crystal structures and properties of diamond-like phases of carbon
            [publ_year] => 
            [ref] => 
        )

    [4] => Array
        (
            [id] => 439
            [topology] => tzs
            [link_rcsr] => http://rcsr.net/nets/tzs
            [in_col] => 1
            [transitivity] => [1343]
            [space_group] => I4/mcm
            [pearson] => tI16
            [cn] => 4
            [Year] => 2004
            [cn_sort] => 004-
            [topology_str] => tzs
            [sp_atoms] => 
            [caid] => 76
            [nn] => 4
            [name] => 3D (4,0)-I
            [pressure] => 
            [density] => 
            [e_gap] => 2.81
            [energy] => 
            [bulk_mod] => 391.51
            [shear_mod] => 379.90
            [vicker_hard] => 89.9
            [ref_file] => /References/2013_ScientificReports_3_1331
            [publ_year] => 2013
            [ref] => 
        )

)

SACADA Database Code: 76

Topology: tzs

# of independent nodes (IN): 1
Transitivity: [1343]
Space Group: I4/mcm
Pearson: tI16
Coordination Number (CN): 4

Year: 2004

Download CIF File

Download PDF report

Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
tzs (SACADA #76)		3.158		0.323	387.2	369.5	64.3	SACADA¹
3D (4,0)-I								doi: 10.1088/0953-8984/16/49/023
TA6								doi: 10.1134/s1063776111060173
TA6	35							link
3D (4,0)-I			2.81		391.51	379.90	89.9	doi: 10.1038/srep01331

Elasticity tensor (kBar)¹

7304.1851	3673.7227	196.2923	-0.0000	0.0000	-0.0000
3673.7227	7304.1851	196.2923	0.0000	0.0000	0.0000
196.2923	196.2923	12169.4645	-0.0000	-0.0000	0.0000
0.0000	-0.0000	-0.0000	4559.3082	0.0000	0.0000
0.0000	0.0000	-0.0000	0.0000	3860.8592	0.0000
-0.0000	-0.0000	0.0000	0.0000	0.0000	3860.8592

¹ We apply the density functional theory (DFT) approach by using the Vienna Ab Initio Simulation Package (VASP) to calculate the total energy and properties of carbon allotropes.

Click here for more details

© 2016 – 2025 SCTMS

Team References support@sacada.info Cite this: Angew. Chem. Int. Ed. 2016, 55, 10962–10976