General information SACADA Check your allotrope

SACADA Database Code: 310

Topology: 410T9

# of independent nodes (IN): 10
Transitivity: [(10)(13)(13)10]
Space Group: Cmcm
Pearson: oS56
Coordination Number (CN): 4

Year: 2016

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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

410T9 (SACADA #310)3.4680.060SACADA¹
6(I)4.042(D)doi: 10.1103/PhysRevB.93.085201 
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