SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1559
            [topology] => 4<sup>8</sup>T43
            [link_rcsr] => 
            [in_col] => 8
            [transitivity] => [8(16)(10)2]
            [space_group] => An
            [pearson] => mS32
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>8</sup>T43
            [sp_atoms] => 
            [caid] => 468
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.393
            [e_gap] => 
            [energy] => 0.882
            [bulk_mod] => 394.5
            [shear_mod] => 435.5
            [vicker_hard] => 81.3
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1560
            [topology] => 4<sup>8</sup>T43
            [link_rcsr] => 
            [in_col] => 8
            [transitivity] => [8(16)(10)2]
            [space_group] => An
            [pearson] => mS32
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>8</sup>T43
            [sp_atoms] => 
            [caid] => 468
            [nn] => 1
            [name] => G176
            [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: 468

Topology: 4⁸T43

# of independent nodes (IN): 8
Transitivity: [8(16)(10)2]
Space Group: An
Pearson: mS32
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
4⁸T43 (SACADA #468)		3.393		0.882	394.5	435.5	81.3	SACADA¹
G176								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

10262.8356	621.7254	1268.3299	-0.0366	-1.7059	-381.0623
621.7254	9372.2501	944.2991	2.5572	1.4534	513.1356
1268.3299	944.2991	10272.9935	8.0375	2.3770	336.4661
-0.0366	2.5572	8.0375	3645.7409	467.4685	0.1355
-1.7059	1.4534	2.3770	467.4685	4402.2194	3.3977
-381.0623	513.1356	336.4661	0.1355	3.3977	4811.7268

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