SACADA 3D

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Array
(
    [0] => Array
        (
            [id] => 1533
            [topology] => 4<sup>16</sup>T15
            [link_rcsr] => 
            [in_col] => 16
            [transitivity] => [(16)(32)(26)(10)]
            [space_group] => P1
            [pearson] => aP16
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>16</sup>T15
            [sp_atoms] => 
            [caid] => 455
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.409
            [e_gap] => 
            [energy] => 0.852
            [bulk_mod] => 397.5
            [shear_mod] => 443.5
            [vicker_hard] => 83.0
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1534
            [topology] => 4<sup>16</sup>T15
            [link_rcsr] => 
            [in_col] => 16
            [transitivity] => [(16)(32)(26)(10)]
            [space_group] => P1
            [pearson] => aP16
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>16</sup>T15
            [sp_atoms] => 
            [caid] => 455
            [nn] => 1
            [name] => G162
            [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: 455

Topology: 4¹⁶T15

# of independent nodes (IN): 16
Transitivity: [(16)(32)(26)(10)]
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
4¹⁶T15 (SACADA #455)		3.409		0.852	397.5	443.5	83.0	SACADA¹
G162								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

9125.9510	1336.3992	1460.3330	132.6868	3.1964	-36.6533
1336.3992	9855.5315	1162.7606	68.9873	-63.8722	-93.2249
1460.3330	1162.7606	8889.9861	-16.8634	-14.4290	105.7209
132.6868	68.9873	-16.8634	4812.6448	-179.9985	103.3424
3.1964	-63.8722	-14.4290	-179.9985	4577.8275	-52.2157
-36.6533	-93.2249	105.7209	103.3424	-52.2157	4922.3975

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