Information card for entry 1512497

Structure parameters

• Formula: C
• Calculated formula: C
• SMILES: [c]
• Title of publication: Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals
• Authors of publication: Lejaeghere, K.; Van Speybroeck, V.; Van Oost, G.; Cottenier, S.
• Journal of publication: Critical Reviews in Solid State and Materials Sciences
• Year of publication: 2014
• Journal volume: 39
• Journal issue: 1
• Pages of publication: 1
• a: 2.46857 Å
• b: 2.46857 Å
• c: 8.84079 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 46.657 ų
• Number of distinct elements: 1
• Space group number: 194
• Hermann-Mauguin space group symbol: P 63/m m c
• Hall space group symbol: -P 6c 2c
• Method of determination: theoretical
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No