SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1607
            [topology] => 4<sup>16</sup>T23
            [link_rcsr] => 
            [in_col] => 16
            [transitivity] => [(16)(32)(25)9]
            [space_group] => P1
            [pearson] => aP16
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>16</sup>T23
            [sp_atoms] => 
            [caid] => 492
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.341
            [e_gap] => 
            [energy] => 0.827
            [bulk_mod] => 392.9
            [shear_mod] => 427.3
            [vicker_hard] => 79.4
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1608
            [topology] => 4<sup>16</sup>T23
            [link_rcsr] => 
            [in_col] => 16
            [transitivity] => [(16)(32)(25)9]
            [space_group] => P1
            [pearson] => aP16
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>16</sup>T23
            [sp_atoms] => 
            [caid] => 492
            [nn] => 1
            [name] => G204
            [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: 492

Topology: 4¹⁶T23

# of independent nodes (IN): 16
Transitivity: [(16)(32)(25)9]
Space Group: P1
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
4¹⁶T23 (SACADA #492)		3.341		0.827	392.9	427.3	79.4	SACADA¹
G204								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

9587.5644	1066.2898	941.1971	417.3572	247.1466	61.5820
1066.2898	9835.8199	966.9374	178.8798	-259.0678	-176.0812
941.1971	966.9374	10009.1547	-213.5706	422.8764	-276.4767
417.3572	178.8798	-213.5706	4225.6704	8.7978	246.4825
247.1466	-259.0678	422.8764	8.7978	4223.3417	-44.3772
61.5820	-176.0812	-276.4767	246.4825	-44.3772	4152.1316

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