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  1. Third-Parties
  2. MatprojStructure
  3. mp-1193627

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-1193627
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 26
  • Number of elements: 6
  • Element list: ['Na', 'Ca', 'Be', 'B', 'O', 'F']
  • Chemical System: B-Be-Ca-F-Na-O
  • Density: 2.654742934934177
  • Atomic Density: 0.09546418566799376
  • Unit Cell Volume: 272.3534466676649
  • Molar Volume: 6.308272278091659
  • Full Formula: Na2 Ca2 Be4 B4 O12 F2
  • Reduced Formula: NaCaBe2B2O6F
  • Formula Anonymous: ABCD2E2F6
  • Spacegroup Number: 9
  • Spacegroup Symbol: C1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -191.90414273
  • Final energy per atom: -7.380928566538461
  • 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.