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  1. Third-Parties
  2. MatprojStructure
  3. mp-676893

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-676893
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 17
  • Number of elements: 3
  • Element list: ['Ca', 'Th', 'F']
  • Chemical System: Ca-F-Th
  • Density: 4.470040914071877
  • Atomic Density: 0.07377138013372968
  • Unit Cell Volume: 230.4416695090035
  • Molar Volume: 8.163248063250702
  • Full Formula: Ca4 Th1 F12
  • Reduced Formula: Ca4ThF12
  • Formula Anonymous: AB4C12
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -109.80380525
  • Final energy per atom: -6.459047367647059
  • 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.