SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1547
            [topology] => 4<sup>16</sup>T19
            [link_rcsr] => 
            [in_col] => 16
            [transitivity] => [(16)(24)(21)(13)]
            [space_group] => Im
            [pearson] => mS32
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>16</sup>T19
            [sp_atoms] => 
            [caid] => 462
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.415
            [e_gap] => 
            [energy] => 0.712
            [bulk_mod] => 403.9
            [shear_mod] => 459.0
            [vicker_hard] => 86.3
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1548
            [topology] => 4<sup>16</sup>T19
            [link_rcsr] => 
            [in_col] => 16
            [transitivity] => [(16)(24)(21)(13)]
            [space_group] => Im
            [pearson] => mS32
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>16</sup>T19
            [sp_atoms] => 
            [caid] => 462
            [nn] => 1
            [name] => G170
            [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: 462

Topology: 4¹⁶T19

# of independent nodes (IN): 16
Transitivity: [(16)(24)(21)(13)]
Space Group: Im
Pearson: mS32
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
4¹⁶T19 (SACADA #462)		3.415		0.712	403.9	459.0	86.3	SACADA¹
G170								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

10500.2018	1010.8429	859.5933	0.0000	-0.0000	75.4148
1010.8429	10983.8869	376.9113	0.0000	-0.0000	-204.4929
859.5933	376.9113	10387.4774	-0.0000	0.0000	203.7070
0.0000	0.0000	-0.0000	5077.4362	-178.8784	0.0000
-0.0000	-0.0000	0.0000	-178.8784	4012.5709	0.0000
75.4148	-204.4929	203.7070	0.0000	0.0000	4114.6945

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