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  1. Third-Parties
  2. MatprojStructure
  3. mp-695500

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-695500
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 100
  • Number of elements: 5
  • Element list: ['Ca', 'La', 'Ti', 'Cr', 'O']
  • Chemical System: Ca-Cr-La-O-Ti
  • Density: 4.551711290183912
  • Atomic Density: 0.08686848733946737
  • Unit Cell Volume: 1151.16543481662
  • Molar Volume: 6.93248028651229
  • Full Formula: Ca16 La4 Ti10 Cr10 O60
  • Reduced Formula: Ca8La2Ti5Cr5O30
  • Formula Anonymous: A2B5C5D8E30
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -844.4333183199999
  • Final energy per atom: -8.4443331832
  • 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.