Information card for entry 1548816

Structure parameters

• Chemical name: Titanium selenide
• Formula: Se2 Ti
• Calculated formula: Se2 Ti
• Title of publication: Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U.
• Authors of publication: Zhao, Qing; Kulik, Heather J.
• Journal of publication: Journal of chemical theory and computation
• Year of publication: 2018
• a: 3.536 ± 0.001 Å
• b: 3.536 ± 0.001 Å
• c: 6.004 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 65.01 ± 0.03 ų
• Number of distinct elements: 2
• Space group number: 164
• Hermann-Mauguin space group symbol: P -3 m 1
• Hall space group symbol: -P 3 2"
• Residual factor for all reflections: 0.039
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No