SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1377
            [topology] => 4<sup>8</sup>T22
            [link_rcsr] => 
            [in_col] => 8
            [transitivity] => [(16)(28)(28)(16)]
            [space_group] => I2
            [pearson] => mS28
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>8</sup>T22
            [sp_atoms] => 
            [caid] => 377
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.440
            [e_gap] => 
            [energy] => 0.859
            [bulk_mod] => 402.5
            [shear_mod] => 453.0
            [vicker_hard] => 85.0
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1378
            [topology] => 4<sup>8</sup>T22
            [link_rcsr] => 
            [in_col] => 8
            [transitivity] => [(16)(28)(28)(16)]
            [space_group] => I2
            [pearson] => mS28
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>8</sup>T22
            [sp_atoms] => 
            [caid] => 377
            [nn] => 1
            [name] => G54
            [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: 377

Topology: 4⁸T22

# of independent nodes (IN): 8
Transitivity: [(16)(28)(28)(16)]
Space Group: I2
Pearson: mS28
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
4⁸T22 (SACADA #377)		3.440		0.859	402.5	453.0	85.0	SACADA¹
G54								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

9255.6022	1450.9379	974.0722	0.0000	0.0000	-281.0164
1450.9379	9041.6208	1252.8461	0.0000	0.0001	-36.8156
974.0722	1252.8461	10616.7227	0.0000	0.0001	233.1239
0.0000	0.0000	0.0000	4664.9368	86.7627	0.0000
0.0000	0.0001	0.0001	86.7627	5142.6722	0.0000
-281.0164	-36.8156	233.1239	0.0000	0.0000	4534.9803

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