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  1. Third-Parties
  2. MatprojStructure
  3. mp-5046

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-5046
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 6
  • Number of elements: 3
  • Element list: ['Be', 'S', 'O']
  • Chemical System: Be-O-S
  • Density: 2.370306353181785
  • Atomic Density: 0.08150948250237178
  • Unit Cell Volume: 73.61106727460097
  • Molar Volume: 7.388270143691276
  • Full Formula: Be1 S1 O4
  • Reduced Formula: BeSO4
  • Formula Anonymous: ABC4
  • Spacegroup Number: 82
  • Spacegroup Symbol: I-4
  • Crystal System: tetragonal
  • Pointgroup: -4

Thermodynamics:

  • Final energy: -41.48368436
  • Final energy per atom: -6.913947393333333
  • 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.