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  1. Third-Parties
  2. MatprojStructure
  3. mp-1019542

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-1019542
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 72
  • Number of elements: 4
  • Element list: ['Ba', 'Ca', 'B', 'O']
  • Chemical System: B-Ba-Ca-O
  • Density: 3.6170931188902844
  • Atomic Density: 0.07026054934471977
  • Unit Cell Volume: 1024.7571456742523
  • Molar Volume: 8.571155244536351
  • Full Formula: Ba8 Ca8 B16 O40
  • Reduced Formula: BaCaB2O5
  • Formula Anonymous: ABC2D5
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -567.08772778
  • Final energy per atom: -7.87621844138889
  • 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.