SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1419
            [topology] => 4<sup>8</sup>T27
            [link_rcsr] => 
            [in_col] => 8
            [transitivity] => [8(18)(12)3]
            [space_group] => P-1
            [pearson] => aP16
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>8</sup>T27
            [sp_atoms] => 
            [caid] => 398
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.436
            [e_gap] => 
            [energy] => 0.822
            [bulk_mod] => 404.8
            [shear_mod] => 451.4
            [vicker_hard] => 84.5
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1420
            [topology] => 4<sup>8</sup>T27
            [link_rcsr] => 
            [in_col] => 8
            [transitivity] => [8(18)(12)3]
            [space_group] => P-1
            [pearson] => aP16
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>8</sup>T27
            [sp_atoms] => 
            [caid] => 398
            [nn] => 1
            [name] => G89
            [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: 398

Topology: 4⁸T27

# of independent nodes (IN): 8
Transitivity: [8(18)(12)3]
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
4⁸T27 (SACADA #398)		3.436		0.822	404.8	451.4	84.5	SACADA¹
G89								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

9018.1786	1546.9846	1330.8041	95.3331	-153.1299	206.1679
1546.9846	9168.8454	999.0095	57.7113	33.4169	-2.9544
1330.8041	999.0095	10532.2212	-130.7629	112.4608	27.0400
95.3331	57.7113	-130.7629	4764.4389	374.1681	-23.4632
-153.1299	33.4169	112.4608	374.1681	4661.9281	181.5344
206.1679	-2.9544	27.0400	-23.4632	181.5344	4978.6185

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