SACADA 3D

xxx

Array
(
    [0] => Array
        (
            [id] => 1543
            [topology] => 4<sup>5</sup>T59
            [link_rcsr] => 
            [in_col] => 5
            [transitivity] => [5(10)(10)5]
            [space_group] => P2/c
            [pearson] => mP16
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>5</sup>T59
            [sp_atoms] => 
            [caid] => 460
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.381
            [e_gap] => 
            [energy] => 0.926
            [bulk_mod] => 390.2
            [shear_mod] => 427.0
            [vicker_hard] => 79.5
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1544
            [topology] => 4<sup>5</sup>T59
            [link_rcsr] => 
            [in_col] => 5
            [transitivity] => [5(10)(10)5]
            [space_group] => P2/c
            [pearson] => mP16
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>5</sup>T59
            [sp_atoms] => 
            [caid] => 460
            [nn] => 1
            [name] => G167
            [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: 460

Topology: 4⁵T59

# of independent nodes (IN): 5
Transitivity: [5(10)(10)5]
Space Group: P2/c
Pearson: mP16
Coordination Number (CN): 4

Year: 2017

Download CIF File

Download PDF report

Data

Name	Pressure, GPa	Density, g/cm³	Gap, eV	Relative energy, eV/atom	Bulk, GPa	Shear, GPa	Vickers, GPa	Refs
4⁵T59 (SACADA #460)		3.381		0.926	390.2	427.0	79.5	SACADA¹
G167								doi: 10.1002/cphc.201700151

Elasticity tensor (kBar)¹

8512.1590	1282.5347	1592.9582	-0.0000	-0.0000	4.2228
1282.5347	9948.4987	892.7446	-0.0000	-0.0000	174.2238
1592.9582	892.7446	9139.6588	0.0000	0.0000	156.8968
-0.0000	-0.0000	0.0000	5022.5731	67.2485	0.0000
-0.0000	-0.0000	0.0000	67.2485	4149.2062	0.0000
4.2228	174.2238	156.8968	0.0000	0.0000	4365.7254

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.

Click here for more details

© 2016 – 2025 SCTMS

Team References support@sacada.info Cite this: Angew. Chem. Int. Ed. 2016, 55, 10962–10976