SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1425
            [topology] => 4<sup>8</sup>T29
            [link_rcsr] => 
            [in_col] => 8
            [transitivity] => [8(16)(16)8]
            [space_group] => P21
            [pearson] => mP16
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>8</sup>T29
            [sp_atoms] => 
            [caid] => 401
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.532
            [e_gap] => 
            [energy] => 0.771
            [bulk_mod] => 423.5
            [shear_mod] => 501.2
            [vicker_hard] => 94.9
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1426
            [topology] => 4<sup>8</sup>T29
            [link_rcsr] => 
            [in_col] => 8
            [transitivity] => [8(16)(16)8]
            [space_group] => P21
            [pearson] => mP16
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>8</sup>T29
            [sp_atoms] => 
            [caid] => 401
            [nn] => 1
            [name] => G92
            [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: 401

Topology: 4⁸T29

# of independent nodes (IN): 8
Transitivity: [8(16)(16)8]
Space Group: P21
Pearson: mP16
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
4⁸T29 (SACADA #401)		3.532		0.771	423.5	501.2	94.9	SACADA¹
G92								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

11661.4814	472.7816	435.9256	0.0001	0.0000	45.0933
472.7816	12012.7396	770.8298	0.0001	0.0001	-20.0430
435.9256	770.8298	11100.1679	0.0000	0.0001	-136.4290
0.0001	0.0001	0.0000	4866.0769	-153.3200	0.0000
0.0000	0.0001	0.0001	-153.3200	5053.2821	0.0000
45.0933	-20.0430	-136.4290	0.0000	0.0000	4235.1818

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