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  1. Third-Parties
  2. MatprojStructure
  3. mp-531213

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-531213
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 62
  • Number of elements: 3
  • Element list: ['Ca', 'Y', 'F']
  • Chemical System: Ca-F-Y
  • Density: 3.7729718417285767
  • Atomic Density: 0.07527730642448353
  • Unit Cell Volume: 823.6213932840035
  • Molar Volume: 7.999941876296108
  • Full Formula: Ca13 Y6 F43
  • Reduced Formula: Ca13Y6F43
  • Formula Anonymous: A6B13C43
  • Spacegroup Number: 146
  • Spacegroup Symbol: R3H
  • Crystal System: trigonal
  • Pointgroup: 3

Thermodynamics:

  • Final energy: -410.60955177
  • Final energy per atom: -6.6227347059677415
  • 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.