xxx 
Array
(
    [0] => Array
        (
            [id] => 238
            [topology] => dia-a
            [link_rcsr] => 
            [in_col] => 1
            [transitivity] => [1222]
            [space_group] => Pn-3m
            [pearson] => cP8
            [cn] => 4
            [Year] => 2014
            [cn_sort] => 004-
            [topology_str] => dia-a
            [sp_atoms] => 
            [caid] => 35
            [nn] => 0
            [name] => 
            [pressure] => 
            [density] => .831
            [e_gap] => 
            [energy] => 2.121
            [bulk_mod] => 84.5
            [shear_mod] => 10.6
            [vicker_hard] => 1.8
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

    [1] => Array
        (
            [id] => 239
            [topology] => dia-a
            [link_rcsr] => 
            [in_col] => 1
            [transitivity] => [1222]
            [space_group] => Pn-3m
            [pearson] => cP8
            [cn] => 4
            [Year] => 2014
            [cn_sort] => 004-
            [topology_str] => dia-a
            [sp_atoms] => 
            [caid] => 35
            [nn] => 1
            [name] => T-II carbon (2-fold)
            [pressure] => 
            [density] => 1.77
            [e_gap] => 
            [energy] => 
            [bulk_mod] => 307
            [shear_mod] => 213
            [vicker_hard] => 
            [ref_file] => /References/2014_RSC_Adv_17364_dia_a_2fold
            [publ_year] => 2014
            [ref] => 
        )

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

SACADA Database Code: 35

Topology: dia-a

# of independent nodes (IN): 1
Transitivity: [1222]
Space Group: Pn-3m
Pearson: cP8
Coordination Number (CN): 4

Year: 2014

 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
dia-a (SACADA #35).8312.12184.510.61.8SACADA¹
T-II carbon (2-fold)1.77307213doi: 10.1039/C4RA01962H 
Elasticity tensor (kBar)¹

914.4675811.3279811.32790.00000.00000.0000
811.3279914.4675811.3279-0.0000-0.0000-0.0000
811.3279811.3279914.46750.0000-0.00000.0000
-0.0000-0.0000-0.0000170.27830.0000-0.0000
0.0000-0.0000-0.00000.0000170.2783-0.0000
0.0000-0.00000.0000-0.0000-0.0000170.2783

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