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  1. Third-Parties
  2. MatprojStructure
  3. mp-541956

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-541956
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 64
  • Number of elements: 4
  • Element list: ['Cs', 'Ti', 'As', 'O']
  • Chemical System: As-Cs-O-Ti
  • Density: 4.31146249489368
  • Atomic Density: 0.0618764995676269
  • Unit Cell Volume: 1034.318367186435
  • Molar Volume: 9.732516871640744
  • Full Formula: Cs8 Ti8 As8 O40
  • Reduced Formula: CsTiAsO5
  • Formula Anonymous: ABCD5
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -468.27419838
  • Final energy per atom: -7.3167843496875
  • 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.