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  1. Third-Parties
  2. MatprojStructure
  3. mp-1227363

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-1227363
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 13
  • Number of elements: 3
  • Element list: ['Ca', 'Al', 'F']
  • Chemical System: Al-Ca-F
  • Density: 2.4695359594072084
  • Atomic Density: 0.06806954909162181
  • Unit Cell Volume: 190.98113875415808
  • Molar Volume: 8.84704076986639
  • Full Formula: Ca1 Al2 F10
  • Reduced Formula: CaAl2F10
  • Formula Anonymous: AB2C10
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -71.83923239
  • Final energy per atom: -5.52609479923077
  • 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.