SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1509
            [topology] => 4<sup>6</sup>T35
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6(14)92]
            [space_group] => P-1
            [pearson] => aP12
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>6</sup>T35
            [sp_atoms] => 
            [caid] => 443
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.255
            [e_gap] => 
            [energy] => 0.876
            [bulk_mod] => 380.7
            [shear_mod] => 393.8
            [vicker_hard] => 71.9
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1510
            [topology] => 4<sup>6</sup>T35
            [link_rcsr] => 
            [in_col] => 6
            [transitivity] => [6(14)92]
            [space_group] => P-1
            [pearson] => aP12
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>6</sup>T35
            [sp_atoms] => 
            [caid] => 443
            [nn] => 1
            [name] => G149
            [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: 443

Topology: 4⁶T35

# of independent nodes (IN): 6
Transitivity: [6(14)92]
Space Group: P-1
Pearson: aP12
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
4⁶T35 (SACADA #443)		3.255		0.876	380.7	393.8	71.9	SACADA¹
G149								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

8387.0738	1543.8941	908.3409	-36.6303	48.6463	-39.9975
1543.8941	8255.1687	1213.8835	80.5694	-53.1232	18.8295
908.3409	1213.8835	10406.6057	-202.7269	-435.1878	-146.9963
-36.6303	80.5694	-202.7269	3885.8067	314.1856	-112.4158
48.6463	-53.1232	-435.1878	314.1856	3566.2100	-118.5505
-39.9975	18.8295	-146.9963	-112.4158	-118.5505	4611.9632

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