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  1. Third-Parties
  2. MatprojStructure
  3. mp-736122

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-736122
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 90
  • Number of elements: 5
  • Element list: ['Ba', 'Ca', 'Zr', 'W', 'O']
  • Chemical System: Ba-Ca-O-W-Zr
  • Density: 6.0814915153527345
  • Atomic Density: 0.06306312365091041
  • Unit Cell Volume: 1427.1414860164593
  • Molar Volume: 9.549385459140767
  • Full Formula: Ba18 Ca6 Zr6 W6 O54
  • Reduced Formula: Ba3CaZrWO9
  • Formula Anonymous: ABCD3E9
  • Spacegroup Number: 156
  • Spacegroup Symbol: P3m1
  • Crystal System: trigonal
  • Pointgroup: 3m1

Thermodynamics:

  • Final energy: -718.17495775
  • Final energy per atom: -7.9797217527777775
  • 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.