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  1. Third-Parties
  2. MatprojStructure
  3. mp-759611

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-759611
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 60
  • Number of elements: 6
  • Element list: ['Ba', 'Li', 'Ca', 'V', 'P', 'O']
  • Chemical System: Ba-Ca-Li-O-P-V
  • Density: 3.7362812125886995
  • Atomic Density: 0.07649218286257325
  • Unit Cell Volume: 784.3938786241295
  • Molar Volume: 7.872883913928104
  • Full Formula: Ba4 Li4 Ca4 V4 P8 O36
  • Reduced Formula: BaLiCaVP2O9
  • Formula Anonymous: ABCDE2F9
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -460.75759829
  • Final energy per atom: -7.679293304833333
  • 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.