General information SACADA Check your allotrope

SACADA Database Code: 1

Topology: dia

# of independent nodes (IN): 1
Transitivity: [1111]
Space Group: Fd-3m
Pearson: cF8
Coordination Number (CN): 4

Year: 1913

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Data

Name

Pressure, GPa

Density, g/cm³

Gap, eV

Relative energy, eV/atom

Bulk, GPa

Shear, GPa

Vickers, GPa

Refs

dia (SACADA #1)3.5350.000SACADA¹
Diamonddoi: 10.1038/091557a0 
Diamond3.516doi: 10.1006/jssc.1999.8448 
Diamond3.61doi: 10.1016/S0009-2614(01)00126-9 
Diamond484547doi: 10.1088/1367-2630/5/1/123 
Diamond3.5194.5402.7doi: 10.1103/PhysRevB.70.045101 
Diamond466doi: 10.1103/PhysRevB.78.125415 
Diamond3.633456.6542.5doi: 10.1021/nn202053t 
Diamond4.20454.6545.698.2doi: 10.1021/ja304380p 
LA15.37link 
Diamond3.491462.5doi: 10.1063/1.4773584 
Diamond4.635doi: 10.1039/c2cp43221h 
¹ We apply the density functional theory (DFT) approach by using the Vienna Ab Initio Simulation Package (VASP) to calculate the total energy of carbon allotropes.

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Total energy calculations

We apply the density functional theory (DFT) approach by using the Vienna Ab Initio Simulation Package (VASP) package¹ to calculate the total energy of carbon allotropes. The Generalized Gradient Approximation² (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.

References

¹ G. Kresse, J. Furthmüller Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set . Phys. Rev. 1996, B 54, 11169–11186.

² J. P. Perdew, K. Burke, M. Ernzerhof Generalized gradient approximation made simple . Phys. Rev. Lett. 1996, 77, 3865–3868.

© 2016 – 2022 SCTMS  Team References support@sacada.info
Cite this: Angew. Chem. Int. Ed. 2016, 55, 10962–10976