General information SACADA Check your allotrope

SACADA Database Code: 23

Topology: eta

# of independent nodes (IN): 1
Transitivity: [1221]
Space Group: P6222
Pearson: hP6
Coordination Number (CN): 3

Year: 1981

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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

eta (SACADA #23)2.3710.626SACADA¹
link 
Structure IV-Vdoi: 10.1007/bf00750899 
C1(32)-C1(32)doi: 10.1070/RC1984v053n07ABEH003084 
C1(32)-C1(32)doi: 10.1007/bf00749588 
C1(31)doi: 10.1007/bf00752165 
6(3)6-112.42doi: 10.1016/S0009-2614(01)00126-9 
cH6272doi: 10.1038/srep03077 
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