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  1. Third-Parties
  2. MatprojStructure
  3. mp-557180

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-557180
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 54
  • Number of elements: 4
  • Element list: ['Ca', 'As', 'Xe', 'F']
  • Chemical System: As-Ca-F-Xe
  • Density: 3.3087428715635663
  • Atomic Density: 0.049129152064352824
  • Unit Cell Volume: 1099.143741159363
  • Molar Volume: 12.25777467543461
  • Full Formula: Ca2 As4 Xe8 F40
  • Reduced Formula: CaAs2(XeF5)4
  • Formula Anonymous: AB2C4D20
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -204.01633219
  • Final energy per atom: -3.778080225740741
  • 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.