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  1. Third-Parties
  2. MatprojStructure
  3. mp-1228159

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-1228159
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 19
  • Number of elements: 3
  • Element list: ['Ba', 'Nb', 'Se']
  • Chemical System: Ba-Nb-Se
  • Density: 5.506164764026544
  • Atomic Density: 0.03548309543025717
  • Unit Cell Volume: 535.46624863507
  • Molar Volume: 16.971858534260786
  • Full Formula: Ba4 Nb3 Se12
  • Reduced Formula: Ba4(NbSe4)3
  • Formula Anonymous: A3B4C12
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -108.65881503
  • Final energy per atom: -5.718885001578947
  • 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.