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  1. Third-Parties
  2. MatprojStructure
  3. mp-1208295

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-1208295
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 64
  • Number of elements: 4
  • Element list: ['Ti', 'Tl', 'As', 'O']
  • Chemical System: As-O-Ti-Tl
  • Density: 5.409310502686647
  • Atomic Density: 0.0640041599895921
  • Unit Cell Volume: 999.9350043873277
  • Molar Volume: 9.40898335511204
  • Full Formula: Ti8 Tl8 As8 O40
  • Reduced Formula: TiTlAsO5
  • Formula Anonymous: ABCD5
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -465.20237945
  • Final energy per atom: -7.26878717890625
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.