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  1. Third-Parties
  2. MatprojStructure
  3. mp-1194882

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-1194882
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 6
  • Element list: ['Ba', 'Mn', 'P', 'Cl', 'O', 'F']
  • Chemical System: Ba-Cl-F-Mn-O-P
  • Density: 4.104828031440691
  • Atomic Density: 0.06511167891972104
  • Unit Cell Volume: 552.8962022986066
  • Molar Volume: 9.248940988643456
  • Full Formula: Ba4 Mn4 P4 Cl4 O16 F4
  • Reduced Formula: BaMnPClO4F
  • Formula Anonymous: ABCDEF4
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -262.72567218
  • Final energy per atom: -7.297935338333334
  • 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.