xxx 
Array
(
    [0] => Array
        (
            [id] => 279
            [topology] => pcb
            [link_rcsr] => 
            [in_col] => 1
            [transitivity] => [1222]
            [space_group] => Im-3m
            [pearson] => cI96
            [cn] => 2, 4 (5:1)
            [Year] => 2012
            [cn_sort] => 002-004-005-001-
            [topology_str] => pcb
            [sp_atoms] => +
            [caid] => 43
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => .470
            [e_gap] => 
            [energy] => 1.806
            [bulk_mod] => -
            [shear_mod] => -
            [vicker_hard] => -
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 280
            [topology] => pcb
            [link_rcsr] => 
            [in_col] => 1
            [transitivity] => [1222]
            [space_group] => Im-3m
            [pearson] => cI96
            [cn] => 2, 4 (5:1)
            [Year] => 2012
            [cn_sort] => 002-004-005-001-
            [topology_str] => pcb
            [sp_atoms] => +
            [caid] => 43
            [nn] => 1
            [name] => supercubane C96
            [pressure] => 
            [density] => 
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 
            [shear_mod] => 
            [vicker_hard] => 
            [ref_file] => /References/2012_JPhysChemC_116_25015_25021
            [publ_year] => 2012
            [ref] => 
        )

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

SACADA Database Code: 43

Topology: pcb (Allotrope with "sp" atoms)

# of independent nodes (IN): 1
Transitivity: [1222]
Space Group: Im-3m
Pearson: cI96
Coordination Number (CN): 2, 4 (5:1)

Year: 2012

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

Name

Pressure, GPa

Density, g/cm³

Gap, eV

Relative energy, eV/atom

Bulk, GPa

Shear, GPa

Vickers, GPa

Refs
pcb (SACADA #43).4701.806---SACADA¹
supercubane C96doi: 10.1021/jp3104479 
Elasticity tensor (kBar)¹

416.6644386.3610386.36100.0000-0.00000.0000
386.3610416.6644386.3610-0.00000.0000-0.0000
386.3610386.3610416.6644-0.0000-0.00000.0000
0.0000-0.00000.0000-19.83970.0000-0.0000
-0.00000.0000-0.00000.0000-19.8397-0.0000
0.0000-0.00000.0000-0.0000-0.0000-19.8397

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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© 2016 – 2025 SCTMS  Team References support@sacada.info Cite this: Angew. Chem. Int. Ed. 2016, 55, 10962–10976 
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