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  1. Third-Parties
  2. MatprojStructure
  3. mp-1048070

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-1048070
  • 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: 14
  • Number of elements: 4
  • Element list: ['Ba', 'Ca', 'W', 'O']
  • Chemical System: Ba-Ca-O-W
  • Density: 7.704334698500057
  • Atomic Density: 0.06241132515018777
  • Unit Cell Volume: 224.31826221138778
  • Molar Volume: 9.649115357682616
  • Full Formula: Ba1 Ca1 W4 O8
  • Reduced Formula: BaCa(WO2)4
  • Formula Anonymous: ABC4D8
  • Spacegroup Number: 162
  • Spacegroup Symbol: P-31m
  • Crystal System: trigonal
  • Pointgroup: -31m

Thermodynamics:

  • Final energy: -117.74766683
  • Final energy per atom: -8.410547630714285
  • 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.