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  1. Third-Parties
  2. MatprojStructure
  3. mp-1351337

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-1351337
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 52
  • Number of elements: 4
  • Element list: ['Ca', 'Ti', 'As', 'O']
  • Chemical System: As-Ca-O-Ti
  • Density: 3.5767163588439064
  • Atomic Density: 0.06833662722780841
  • Unit Cell Volume: 760.9389299628691
  • Molar Volume: 8.812464126923421
  • Full Formula: Ca6 Ti6 As8 O32
  • Reduced Formula: Ca3Ti3(AsO4)4
  • Formula Anonymous: A3B3C4D16
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -386.81260928
  • Final energy per atom: -7.438704024615385
  • 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.