SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1451
            [topology] => 4<sup>5</sup>T56
            [link_rcsr] => 
            [in_col] => 5
            [transitivity] => [5(12)(10)5]
            [space_group] => P-1
            [pearson] => aP10
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>5</sup>T56
            [sp_atoms] => 
            [caid] => 414
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.487
            [e_gap] => 
            [energy] => 0.838
            [bulk_mod] => 416.0
            [shear_mod] => 473.3
            [vicker_hard] => 89.0
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1452
            [topology] => 4<sup>5</sup>T56
            [link_rcsr] => 
            [in_col] => 5
            [transitivity] => [5(12)(10)5]
            [space_group] => P-1
            [pearson] => aP10
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>5</sup>T56
            [sp_atoms] => 
            [caid] => 414
            [nn] => 1
            [name] => G112
            [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: 414

Topology: 4⁵T56

# of independent nodes (IN): 5
Transitivity: [5(12)(10)5]
Space Group: P-1
Pearson: aP10
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
4⁵T56 (SACADA #414)		3.487		0.838	416.0	473.3	89.0	SACADA¹
G112								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

11976.2362	404.1043	772.6135	102.6435	156.1183	-215.9824
404.1043	10124.1015	1206.9417	350.6411	-844.3060	26.9220
772.6135	1206.9417	10636.9612	6.6903	503.8765	-517.1861
102.6435	350.6411	6.6903	4203.0180	-362.2158	203.7561
156.1183	-844.3060	503.8765	-362.2158	4474.6609	301.5630
-215.9824	26.9220	-517.1861	203.7561	301.5630	5119.9843

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