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  1. Third-Parties
  2. MatprojStructure
  3. mp-40160

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-40160
  • 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: 50
  • Number of elements: 4
  • Element list: ['Ba', 'Ta', 'N', 'O']
  • Chemical System: Ba-N-O-Ta
  • Density: 8.527886417981325
  • Atomic Density: 0.0704513028534286
  • Unit Cell Volume: 709.710083062952
  • Molar Volume: 8.547948037992779
  • Full Formula: Ba10 Ta10 N9 O21
  • Reduced Formula: Ba10Ta10(N3O7)3
  • Formula Anonymous: A9B10C10D21
  • Spacegroup Number: 47
  • Spacegroup Symbol: Pmmm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -452.7302779699999
  • Final energy per atom: -9.054605559399999
  • 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.