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  1. Third-Parties
  2. MatprojStructure
  3. mp-14972

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-14972
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 96
  • Number of elements: 4
  • Element list: ['Ba', 'Sc', 'B', 'O']
  • Chemical System: B-Ba-O-Sc
  • Density: 4.7095719796067375
  • Atomic Density: 0.07164709699515295
  • Unit Cell Volume: 1339.9007639694678
  • Molar Volume: 8.40528229693299
  • Full Formula: Ba18 Sc6 B18 O54
  • Reduced Formula: Ba3Sc(BO3)3
  • Formula Anonymous: AB3C3D9
  • Spacegroup Number: 185
  • Spacegroup Symbol: P6_3cm
  • Crystal System: hexagonal
  • Pointgroup: 6mm

Thermodynamics:

  • Final energy: -775.0567650800001
  • Final energy per atom: -8.073507969583334
  • 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.