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  1. Third-Parties
  2. MatprojStructure
  3. mp-554548

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-554548
  • 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: 32
  • Number of elements: 4
  • Element list: ['Ba', 'Mo', 'Se', 'O']
  • Chemical System: Ba-Mo-O-Se
  • Density: 4.206580795982517
  • Atomic Density: 0.06112343201741094
  • Unit Cell Volume: 523.5308120605014
  • Molar Volume: 9.852425757579514
  • Full Formula: Ba2 Mo4 Se4 O22
  • Reduced Formula: BaMo2Se2O11
  • Formula Anonymous: AB2C2D11
  • Spacegroup Number: 36
  • Spacegroup Symbol: Cmc2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -232.03397664
  • Final energy per atom: -7.25106177
  • 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.