SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1467
            [topology] => 4<sup>8</sup>T32
            [link_rcsr] => 
            [in_col] => 8
            [transitivity] => [8(19)(18)9]
            [space_group] => P-1
            [pearson] => aP16
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>8</sup>T32
            [sp_atoms] => 
            [caid] => 422
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.402
            [e_gap] => 
            [energy] => 1.044
            [bulk_mod] => 380.8
            [shear_mod] => 419.5
            [vicker_hard] => 78.3
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1468
            [topology] => 4<sup>8</sup>T32
            [link_rcsr] => 
            [in_col] => 8
            [transitivity] => [8(19)(18)9]
            [space_group] => P-1
            [pearson] => aP16
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>8</sup>T32
            [sp_atoms] => 
            [caid] => 422
            [nn] => 1
            [name] => G122
            [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: 422

Topology: 4⁸T32

# of independent nodes (IN): 8
Transitivity: [8(19)(18)9]
Space Group: P-1
Pearson: aP16
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
4⁸T32 (SACADA #422)		3.402		1.044	380.8	419.5	78.3	SACADA¹
G122								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

8593.8231	1338.5178	1021.6786	84.5259	-133.3813	404.1042
1338.5178	9655.1402	829.5321	-350.5258	496.3938	-59.3789
1021.6786	829.5321	9688.4941	115.2725	96.7674	-536.3631
84.5259	-350.5258	115.2725	4134.9443	-300.2943	219.3040
-133.3813	496.3938	96.7674	-300.2943	4505.8408	30.5202
404.1042	-59.3789	-536.3631	219.3040	30.5202	4158.8704

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