SACADA 3D

xxx

Array
(
    [0] => Array
        (
            [id] => 679
            [topology] => 4<sup>2</sup>T113
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2784]
            [space_group] => Cccm
            [pearson] => oS32
            [cn] => 4
            [Year] => 2013
            [cn_sort] => 004-
            [topology_str] => 4<sup>2</sup>T113
            [sp_atoms] => 
            [caid] => 146
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.284
            [e_gap] => 
            [energy] => 0.885
            [bulk_mod] => 397.1
            [shear_mod] => 403.9
            [vicker_hard] => 73.1
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 680
            [topology] => 4<sup>2</sup>T113
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2784]
            [space_group] => Cccm
            [pearson] => oS32
            [cn] => 4
            [Year] => 2013
            [cn_sort] => 004-
            [topology_str] => 4<sup>2</sup>T113
            [sp_atoms] => 
            [caid] => 146
            [nn] => 1
            [name] => 3D (4,0)-III
            [pressure] => 35
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 398.7
            [shear_mod] => 416.3
            [vicker_hard] => 91.9
            [ref_file] => /References/2013_ScientificReports_3_1331
            [publ_year] => 2013
            [ref] => 
        )

)

SACADA Database Code: 146

Topology: 4²T113

# of independent nodes (IN): 2
Transitivity: [2784]
Space Group: Cccm
Pearson: oS32
Coordination Number (CN): 4

Year: 2013

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
4²T113 (SACADA #146)		3.284		0.885	397.1	403.9	73.1	SACADA¹
3D (4,0)-III	35				398.7	416.3	91.9	doi: 10.1038/srep01331

Elasticity tensor (kBar)¹

9491.1459	2068.4065	767.8027	0.0000	0.0000	0.0000
2068.4065	8807.4193	498.6880	-0.0000	-0.0000	0.0000
767.8027	498.6880	10804.7328	0.0000	-0.0000	0.0000
0.0000	-0.0000	-0.0000	4383.5360	0.0000	0.0000
0.0000	-0.0000	-0.0000	0.0000	3907.5507	0.0000
0.0000	0.0000	-0.0000	0.0000	0.0000	3509.1453

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