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  1. Third-Parties
  2. MatprojStructure
  3. mp-1194628

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-1194628
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 30
  • Number of elements: 4
  • Element list: ['Ba', 'Re', 'Se', 'O']
  • Chemical System: Ba-O-Re-Se
  • Density: 6.079446480142234
  • Atomic Density: 0.04886787270686118
  • Unit Cell Volume: 613.9002649032423
  • Molar Volume: 12.32331269282871
  • Full Formula: Ba2 Re6 Se8 O14
  • Reduced Formula: BaRe3Se4O7
  • Formula Anonymous: AB3C4D7
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -203.62908134
  • Final energy per atom: -6.787636044666667
  • 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.