SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1411
            [topology] => 4<sup>8</sup>T25
            [link_rcsr] => 
            [in_col] => 8
            [transitivity] => [8(18)(15)6]
            [space_group] => P-1
            [pearson] => aP16
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>8</sup>T25
            [sp_atoms] => 
            [caid] => 394
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.379
            [e_gap] => 
            [energy] => 0.897
            [bulk_mod] => 392.7
            [shear_mod] => 425.0
            [vicker_hard] => 78.9
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1412
            [topology] => 4<sup>8</sup>T25
            [link_rcsr] => 
            [in_col] => 8
            [transitivity] => [8(18)(15)6]
            [space_group] => P-1
            [pearson] => aP16
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>8</sup>T25
            [sp_atoms] => 
            [caid] => 394
            [nn] => 1
            [name] => G85
            [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: 394

Topology: 4⁸T25

# of independent nodes (IN): 8
Transitivity: [8(18)(15)6]
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
4⁸T25 (SACADA #394)		3.379		0.897	392.7	425.0	78.9	SACADA¹
G85								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

8619.0957	926.1545	1729.2971	412.6601	100.6216	20.7094
926.1545	10320.1174	927.3214	949.8616	-174.7645	87.5873
1729.2971	927.3214	9278.0980	-428.8793	-230.1445	-127.5969
412.6601	949.8616	-428.8793	4261.9201	190.5521	-85.1844
100.6216	-174.7645	-230.1445	190.5521	4451.1991	276.1211
20.7094	87.5873	-127.5969	-85.1844	276.1211	4420.7348

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