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  1. Third-Parties
  2. MatprojStructure
  3. mp-1195033

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-1195033
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 56
  • Number of elements: 3
  • Element list: ['Ba', 'Nb', 'Se']
  • Chemical System: Ba-Nb-Se
  • Density: 5.2326180635281645
  • Atomic Density: 0.033716790940861184
  • Unit Cell Volume: 1660.893532193597
  • Molar Volume: 17.860954711148985
  • Full Formula: Ba12 Nb8 Se36
  • Reduced Formula: Ba3Nb2Se9
  • Formula Anonymous: A2B3C9
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -316.77688237
  • Final energy per atom: -5.656730042321429
  • 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.