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  1. Third-Parties
  2. MatprojStructure
  3. mp-1228367

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-1228367
  • 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: 6
  • Number of elements: 4
  • Element list: ['Ba', 'I', 'Br', 'F']
  • Chemical System: Ba-Br-F-I
  • Density: 5.04966213536468
  • Atomic Density: 0.03512472784107229
  • Unit Cell Volume: 170.81982890082463
  • Molar Volume: 17.145017570664702
  • Full Formula: Ba2 I1 Br1 F2
  • Reduced Formula: Ba2IBrF2
  • Formula Anonymous: ABC2D2
  • Spacegroup Number: 99
  • Spacegroup Symbol: P4mm
  • Crystal System: tetragonal
  • Pointgroup: 4mm

Thermodynamics:

  • Final energy: -30.493386779999994
  • Final energy per atom: -5.082231129999999
  • 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.