xxx 
Array
(
    [0] => Array
        (
            [id] => 1463
            [topology] => 4<sup>4</sup>T85
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4951]
            [space_group] => P21/c
            [pearson] => mP16
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>4</sup>T85
            [sp_atoms] => 
            [caid] => 420
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => 3.408
            [e_gap] => 
            [energy] => 0.767
            [bulk_mod] => 403.4
            [shear_mod] => 456.7
            [vicker_hard] => 85.8
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 1464
            [topology] => 4<sup>4</sup>T85
            [link_rcsr] => 
            [in_col] => 4
            [transitivity] => [4951]
            [space_group] => P21/c
            [pearson] => mP16
            [cn] => 4
            [Year] => 2017
            [cn_sort] => 004-
            [topology_str] => 4<sup>4</sup>T85
            [sp_atoms] => 
            [caid] => 420
            [nn] => 1
            [name] => G120
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2017_ChemPhysChem_18_873
            [publ_year] => 2017
            [ref] => 
        )

)
General information SACADA Check your allotrope Apps Cite this: Angew. Chem. Int. Ed. 2016, 55, 10962–10976 

SACADA Database Code: 420

Topology: 44T85

# of independent nodes (IN): 4
Transitivity: [4951]
Space Group: P21/c
Pearson: mP16
Coordination Number (CN): 4

Year: 2017

 Download CIF File

 Download PDF report

Style:  Wireframe   Capped sticks   Spacefill   Ball&Sticks
Labels:  No Labels   All Atoms
Translations:  {1x1x1}   {2x2x2}  {3x3x3}
  Fullscreen Mode


Data

Name

Pressure, GPa

Density, g/cm³

Gap, eV

Relative energy, eV/atom

Bulk, GPa

Shear, GPa

Vickers, GPa

Refs
44T85 (SACADA #420)3.4080.767403.4456.785.8SACADA¹
G120doi: 10.1002/cphc.201700151 
Elasticity tensor (kBar)¹

8624.46331488.61381369.61820.0000-0.0000-85.9337
1488.61389798.7762742.7140-0.0000-0.0000351.8621
1369.6182742.714010733.60130.0000-0.0000-250.3149
0.0000-0.00000.00004862.3653291.94700.0000
-0.0000-0.0000-0.0000291.94704426.8798-0.0000
-85.9337351.8621-250.31490.0000-0.00005180.9158

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 
xxx