General information SACADA Check your allotrope

SACADA Database Code: 20

Topology: gsi

# of independent nodes (IN): 1
Transitivity: [1211]
Space Group: Ia-3
Pearson: cI16
Coordination Number (CN): 4

Year: 1984

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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

gsi (SACADA #20)3.6270.717SACADA¹
BC-81200doi: 10.1103/PhysRevB.30.3210 
BC-81200Metal400.0doi: 10.1103/PhysRevB.30.1773 
BC-8doi: 10.1103/PhysRevB.35.9559 
BC-84.030.6doi: 10.1021/ja00185a004 
diam_cr44_ch*doi: 10.1006/jssc.1999.8448 
BC-82.4doi: 10.1103/PhysRevB.59.733 
BC-8doi: 10.1007/978-94-010-1013-9_1 
BC-8doi: 10.1063/1.2210932 
LA4doi: 10.1134/s1063776111060173 
BC-8link 
bc82.7389.688.8doi: 10.1103/PhysRevB.83.193410 
BC-82.35419.6557.693.2doi: 10.1021/ja304380p 
LA4link 
BC-8doi: 10.1002/pssb.201248185 
gsidoi: 10.1524/zkri.2013.1620 
BC83.55888.6doi: 10.1063/1.4794424 
BC-8386doi: 10.1103/PhysRevB.91.214104 
BC-83.5563.58372doi: 10.1103/PhysRevB.91.214106 
BC8427559doi: 10.1038/srep21879 
BC83.556doi: 10.1088/0953-8984/28/47/475402 
BC83.556372doi: 10.1103/PhysRevB.94.174102 
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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DFT calculations

We apply the density functional theory (DFT) approach by using the Vienna Ab Initio Simulation Package (VASP) package [6] to calculate the total energy of carbon allotropes. The Generalized Gradient Approximation [7] (GGA) for exchange-correlational functional is used everywhere. The energy cutoff set to 600 eV. Fully automatic Γ-centered k-points mesh with a reciprocal-space resolution of 2π × 0.025 Å−1 is applied. We used tetrahedron method with Blöchl corrections to perform the k-point integration. The convergence thresholds are set at 10−6 eV for energy and 10−5 eV Å−1 for ionic forces. Polycrystalline elastic moduli — the bulk modulus, the shear modulus, Young’s modulus, and the Poisson’s ratio ν — have been calculated within the Voigt–Reuss–Hill [8] approximation. The Vicker’s hardness Hv has been estimated according to Oganov's model [9].

© 2016 – 2023 SCTMS  Team References support@sacada.info Cite this: Angew. Chem. Int. Ed. 2016, 55, 10962–10976