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  1. Third-Parties
  2. MatprojStructure
  3. mp-1228574

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-1228574
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 65
  • Number of elements: 5
  • Element list: ['Ba', 'Ca', 'Mg', 'C', 'O']
  • Chemical System: Ba-C-Ca-Mg-O
  • Density: 3.5575172784910407
  • Atomic Density: 0.07451379277914345
  • Unit Cell Volume: 872.3217215993549
  • Molar Volume: 8.081914146887458
  • Full Formula: Ba6 Ca6 Mg1 C13 O39
  • Reduced Formula: Ba6Ca6Mg(CO3)13
  • Formula Anonymous: AB6C6D13E39
  • Spacegroup Number: 146
  • Spacegroup Symbol: R3H
  • Crystal System: trigonal
  • Pointgroup: 3

Thermodynamics:

  • Final energy: -510.78158207
  • Final energy per atom: -7.858178185692308
  • 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.