SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 684
            [topology] => 3,4T179
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => -
            [space_group] => P63/mcm
            [pearson] => hP24
            [cn] => 3, 4 (1:1)
            [Year] => 2014
            [cn_sort] => 003-004-001-001-
            [topology_str] => 3,4T179
            [sp_atoms] => 
            [caid] => 148
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 2.790
            [e_gap] => 
            [energy] => 0.744
            [bulk_mod] => 329.7
            [shear_mod] => 277.3
            [vicker_hard] => 42.1
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 685
            [topology] => 3,4T179
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => -
            [space_group] => P63/mcm
            [pearson] => hP24
            [cn] => 3, 4 (1:1)
            [Year] => 2014
            [cn_sort] => 003-004-001-001-
            [topology_str] => 3,4T179
            [sp_atoms] => 
            [caid] => 148
            [nn] => 1
            [name] => Hex-C24
            [pressure] => 
            [density] => 2.84
            [e_gap] => Metal
            [energy] => 
            [bulk_mod] => 330.38
            [shear_mod] => 290.67
            [vicker_hard] => 91.66
            [ref_file] => /References/2014_JMatChem_2_2751
            [publ_year] => 2014
            [ref] => 
        )

    [2] => Array
        (
            [id] => 686
            [topology] => 3,4T179
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => -
            [space_group] => P63/mcm
            [pearson] => hP24
            [cn] => 3, 4 (1:1)
            [Year] => 2014
            [cn_sort] => 003-004-001-001-
            [topology_str] => 3,4T179
            [sp_atoms] => 
            [caid] => 148
            [nn] => 2
            [name] => Hex-C24
            [pressure] => 
            [density] => 2.839
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 342
            [shear_mod] => 275
            [vicker_hard] => 
            [ref_file] => /References/2016_CrystGrowthDes_16_1360
            [publ_year] => 2016
            [ref] => 
        )

)

SACADA Database Code: 148

Topology: 3,4T179

# of independent nodes (IN): 2
Transitivity: -
Space Group: P63/mcm
Pearson: hP24
Coordination Number (CN): 3, 4 (1:1)

Year: 2014

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
3,4T179 (SACADA #148)		2.790		0.744	329.7	277.3	42.1	SACADA¹
Hex-C24		2.84	Metal		330.38	290.67	91.66	doi: 10.1039/c3tc32083a
Hex-C24		2.839			342	275		doi: 10.1021/acs.cgd.5b01490

Elasticity tensor (kBar)¹

5917.6777	1997.7965	881.8805	0.0000	0.0000	-0.0000
1997.7965	5917.6777	881.8805	0.0000	-0.0000	-0.0000
881.8805	881.8805	10877.1295	-0.0000	0.0000	-0.0000
0.0000	0.0000	-0.0000	1959.9406	-0.0000	0.0000
0.0000	-0.0000	-0.0000	-0.0000	3136.2342	-0.0000
-0.0000	0.0000	-0.0000	0.0000	0.0000	3136.2342

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.

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