SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1551
            [topology] => 4<sup>16</sup>T21
            [link_rcsr] => 
            [in_col] => 16
            [transitivity] => [(16)(32)(21)5]
            [space_group] => P1
            [pearson] => aP16
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>16</sup>T21
            [sp_atoms] => 
            [caid] => 464
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.287
            [e_gap] => 
            [energy] => 0.954
            [bulk_mod] => 376.8
            [shear_mod] => 377.9
            [vicker_hard] => 68.0
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1552
            [topology] => 4<sup>16</sup>T21
            [link_rcsr] => 
            [in_col] => 16
            [transitivity] => [(16)(32)(21)5]
            [space_group] => P1
            [pearson] => aP16
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>16</sup>T21
            [sp_atoms] => 
            [caid] => 464
            [nn] => 1
            [name] => G172
            [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: 464

Topology: 4¹⁶T21

# of independent nodes (IN): 16
Transitivity: [(16)(32)(21)5]
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
4¹⁶T21 (SACADA #464)		3.287		0.954	376.8	377.9	68.0	SACADA¹
G172								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

8468.0922	1353.1581	1343.6932	177.8509	85.6694	129.4373
1353.1581	8804.5685	1132.7204	304.0445	158.5912	30.2540
1343.6932	1132.7204	8980.8025	245.7557	-184.3665	124.8645
177.8509	304.0445	245.7557	3655.9666	-89.6264	314.1369
85.6694	158.5912	-184.3665	-89.6264	3958.3366	92.4366
129.4373	30.2540	124.8645	314.1369	92.4366	3854.4834

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