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  1. Third-Parties
  2. MatprojStructure
  3. mp-19956

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-19956
  • 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: 14
  • Number of elements: 4
  • Element list: ['Ba', 'In', 'O', 'F']
  • Chemical System: Ba-F-In-O
  • Density: 5.978945637296668
  • Atomic Density: 0.055215706817405834
  • Unit Cell Volume: 253.5510420304306
  • Molar Volume: 10.90657189251378
  • Full Formula: Ba4 In2 O6 F2
  • Reduced Formula: Ba2InO3F
  • Formula Anonymous: ABC2D3
  • Spacegroup Number: 129
  • Spacegroup Symbol: P4/nmm1
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -86.83515008
  • Final energy per atom: -6.20251072
  • 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.