xxx 
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            [id] => 594
            [topology] => 4<sup>2</sup>T63
            [link_rcsr] => 
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            [pearson] => hR24
            [cn] => 4
            [Year] => 2015
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            [density] => 3.596
            [e_gap] => 
            [energy] => 1.362
            [bulk_mod] => 385.5
            [shear_mod] => 500.9
            [vicker_hard] => 95.8
            [ref_file] => 
            [publ_year] => 
            [ref] => 
        )

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

SACADA Database Code: 122

Topology: 42T63

# of independent nodes (IN): 2
Transitivity: [2422]
Space Group: R-3
Pearson: hR24
Coordination Number (CN): 4

Year: 2015

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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
42T63 (SACADA #122)3.5961.362385.5500.995.8SACADA¹
r8363doi: 10.1103/PhysRevB.91.214104 
r83.532348doi: 10.1103/PhysRevB.94.174102 
Elasticity tensor (kBar)¹

11237.5933314.4869603.8883-0.0000231.501335.6303
314.486911237.5933603.8883-0.0000-231.5013-35.6303
603.8883603.88839274.3749-0.0004-0.0000-0.0000
-0.0000-0.0000-0.00045461.5532-35.6303231.5013
231.5013-231.5013-0.0000-35.63034802.9756-0.0000
35.6303-35.6303-0.0000231.5013-0.00004802.9756

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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