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  1. Third-Parties
  2. MatprojStructure
  3. mp-554669

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-554669
  • 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: 15
  • Number of elements: 4
  • Element list: ['Ba', 'Ta', 'Cd', 'O']
  • Chemical System: Ba-Cd-O-Ta
  • Density: 7.571465471423856
  • Atomic Density: 0.06638437084978051
  • Unit Cell Volume: 225.9567998910936
  • Molar Volume: 9.071624364155456
  • Full Formula: Ba3 Ta2 Cd1 O9
  • Reduced Formula: Ba3Ta2CdO9
  • Formula Anonymous: AB2C3D9
  • Spacegroup Number: 164
  • Spacegroup Symbol: P-3m1
  • Crystal System: trigonal
  • Pointgroup: -3m1

Thermodynamics:

  • Final energy: -122.48668927
  • Final energy per atom: -8.165779284666666
  • 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.