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  1. Third-Parties
  2. MatprojStructure
  3. mp-679630

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-679630
  • 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: 24
  • Number of elements: 5
  • Element list: ['Ba', 'Be', 'S', 'O', 'F']
  • Chemical System: Ba-Be-F-O-S
  • Density: 4.141013325495636
  • Atomic Density: 0.06566567391466287
  • Unit Cell Volume: 365.4877589650519
  • Molar Volume: 9.170911377268727
  • Full Formula: Ba4 Be2 S2 O8 F8
  • Reduced Formula: Ba2BeS(OF)4
  • Formula Anonymous: ABC2D4E4
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -144.61299586
  • Final energy per atom: -6.025541494166667
  • 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.