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  1. Third-Parties
  2. MatprojStructure
  3. mp-1198994

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-1198994
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 52
  • Number of elements: 4
  • Element list: ['Ba', 'B', 'As', 'F']
  • Chemical System: As-B-Ba-F
  • Density: 3.2531499984026704
  • Atomic Density: 0.061659842691167116
  • Unit Cell Volume: 843.3365660767262
  • Molar Volume: 9.766714440325165
  • Full Formula: Ba4 B4 As4 F40
  • Reduced Formula: BaBAsF10
  • Formula Anonymous: ABCD10
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -294.61127127000003
  • Final energy per atom: -5.6656013705769235
  • 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.