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SACADA Database Code: 46

Topology: pbz

# of independent nodes (IN): 1
Transitivity: [1231]
Space Group: Pn-3m
Pearson: cP24
Coordination Number (CN): 3

Year: 1946

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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

pbz (SACADA #46)2.1340.096SACADA¹
doi: 10.1039/JR9460000456 
6.8^2 D2.193.4doi: 10.1103/PhysRevLett.68.2325 
Cubic Graphite2.1363.44220doi: 10.1016/0379-6779(93)90951-r 
6.8^2 Ddoi: 10.1098/rsta.1993.0045 
6.8^2 Ddoi: 10.1103/PhysRevB.47.1593 
D688doi: 10.1016/0009-2614(93)85009-d 
D6882.18248doi: 10.1016/0956-7151(94)90210-0 
D688doi: 10.1039/CS9952400341 
6.8^2 Ddoi: 10.1098/rsta.1996.0088 
D688doi: 10.1016/s0960-8974(97)00003-x 
D688doi: 10.1080/10641229809350239 
SC242.143.45325doi: 10.1103/PhysRevB.57.R661 
D688doi: 10.1088/1367-2630/5/1/126 
D6882.9325131doi: 10.1088/1367-2630/5/1/123 
BTA_48link 
SC242.113.72doi: 10.1103/PhysRevB.85.214104 
pbzdoi: 10.1007/s11224-016-0782-1 
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