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  1. Third-Parties
  2. MatprojStructure
  3. mp-754604

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-754604
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 16
  • Number of elements: 5
  • Element list: ['Ba', 'Be', 'P', 'O', 'F']
  • Chemical System: Ba-Be-F-O-P
  • Density: 4.187342935088305
  • Atomic Density: 0.07749796953335823
  • Unit Cell Volume: 206.45702198833686
  • Molar Volume: 7.7707077956511235
  • Full Formula: Ba2 Be2 P2 O8 F2
  • Reduced Formula: BaBePO4F
  • Formula Anonymous: ABCDE4
  • Spacegroup Number: 9
  • Spacegroup Symbol: C1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -118.75485126
  • Final energy per atom: -7.42217820375
  • 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.