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  1. Third-Parties
  2. MatprojStructure
  3. mp-3974

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-3974
  • 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: 240
  • Number of elements: 3
  • Element list: ['B', 'O', 'Ba']
  • Chemical System: B-Ba-O
  • Density: 4.720123230830723
  • Atomic Density: 0.06275772727026842
  • Unit Cell Volume: 3824.2302651660943
  • Molar Volume: 9.595855398117646
  • Full Formula: Ba60 B48 O132
  • Reduced Formula: Ba5B4O11
  • Formula Anonymous: A4B5C11
  • Spacegroup Number: 19
  • Spacegroup Symbol: P2_12_121
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -1845.07210683
  • Final energy per atom: -7.687800445125
  • 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.