SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1601
            [topology] => 4<sup>6</sup>T44
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6(14)(12)4]
            [space_group] => C2
            [pearson] => mS20
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>6</sup>T44
            [sp_atoms] => 
            [caid] => 489
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.333
            [e_gap] => 
            [energy] => 1.123
            [bulk_mod] => 363.6
            [shear_mod] => 393.3
            [vicker_hard] => 73.0
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1602
            [topology] => 4<sup>6</sup>T44
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6(14)(12)4]
            [space_group] => C2
            [pearson] => mS20
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>6</sup>T44
            [sp_atoms] => 
            [caid] => 489
            [nn] => 1
            [name] => G198
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2017_ChemPhysChem_18_873
            [publ_year] => 2017
            [ref] => 
        )

)

SACADA Database Code: 489

Topology: 4⁶T44

# of independent nodes (IN): 6
Transitivity: [6(14)(12)4]
Space Group: C2
Pearson: mS20
Coordination Number (CN): 4

Year: 2017

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Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
4⁶T44 (SACADA #489)		3.333		1.123	363.6	393.3	73.0	SACADA¹
G198								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

10572.9760	592.1175	313.4958	0.0004	0.0000	196.1886
592.1175	8100.0774	2084.2270	0.0003	0.0003	-253.9490
313.4958	2084.2270	8100.1622	0.0001	0.0003	490.7902
0.0004	0.0003	0.0001	3788.2540	12.2187	0.0001
0.0000	0.0003	0.0003	12.2187	4141.0760	0.0002
196.1886	-253.9490	490.7902	0.0001	0.0002	4062.0895

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