SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1615
            [topology] => 4<sup>4</sup>T122
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4972]
            [space_group] => P2/m1
            [pearson] => mP16
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>4</sup>T122
            [sp_atoms] => 
            [caid] => 496
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.403
            [e_gap] => 
            [energy] => 0.881
            [bulk_mod] => 415.6
            [shear_mod] => 452.9
            [vicker_hard] => 84.2
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1616
            [topology] => 4<sup>4</sup>T122
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4972]
            [space_group] => P2/m1
            [pearson] => mP16
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>4</sup>T122
            [sp_atoms] => 
            [caid] => 496
            [nn] => 1
            [name] => G208
            [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: 496

Topology: 4⁴T122

# of independent nodes (IN): 4
Transitivity: [4972]
Space Group: P2/m1
Pearson: mP16
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
4⁴T122 (SACADA #496)		3.403		0.881	415.6	452.9	84.2	SACADA¹
G208								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

9152.4444	1524.3722	1298.0167	3.6973	2.2729	79.5677
1524.3722	10174.2090	665.2004	-0.1603	-1.1163	34.0255
1298.0167	665.2004	11145.3910	5.3593	0.4144	461.1777
3.6973	-0.1603	5.3593	4350.5312	-137.4240	-3.4315
2.2729	-1.1163	0.4144	-137.4240	4253.3473	0.7494
79.5677	34.0255	461.1777	-3.4315	0.7494	5167.3390

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