SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1439
            [topology] => 4<sup>2</sup>T263
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2473]
            [space_group] => Cccm
            [pearson] => oS20
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>2</sup>T263
            [sp_atoms] => 
            [caid] => 408
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.256
            [e_gap] => 
            [energy] => 1.381
            [bulk_mod] => 362.8
            [shear_mod] => 321.3
            [vicker_hard] => 52.2
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1440
            [topology] => 4<sup>2</sup>T263
            [link_rcsr] => 
            [in_col] => 2
            [transitivity] => [2473]
            [space_group] => Cccm
            [pearson] => oS20
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>2</sup>T263
            [sp_atoms] => 
            [caid] => 408
            [nn] => 1
            [name] => G102
            [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: 408

Topology: 4²T263

# of independent nodes (IN): 2
Transitivity: [2473]
Space Group: Cccm
Pearson: oS20
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
4²T263 (SACADA #408)		3.256		1.381	362.8	321.3	52.2	SACADA¹
G102								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

11005.1910	733.4659	387.6688	2.5073	1.0282	1.3609
733.4659	7026.4283	2193.0217	5.4219	0.1920	-1.2524
387.6688	2193.0217	8140.4794	8.9310	-1.6511	0.1723
2.5073	5.4219	8.9310	4771.3330	4.2432	1.4308
1.0282	0.1920	-1.6511	4.2432	3011.2797	6.4970
1.3609	-1.2524	0.1723	1.4308	6.4970	1806.4816

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