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  1. Third-Parties
  2. MatprojStructure
  3. mp-1202522

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-1202522
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 228
  • Number of elements: 4
  • Element list: ['Ca', 'As', 'Xe', 'F']
  • Chemical System: As-Ca-F-Xe
  • Density: 3.2180917114634764
  • Atomic Density: 0.046818805529764695
  • Unit Cell Volume: 4869.83803666351
  • Molar Volume: 12.862653568065658
  • Full Formula: Ca8 As16 Xe36 F168
  • Reduced Formula: Ca2As4(Xe3F14)3
  • Formula Anonymous: A2B4C9D42
  • Spacegroup Number: 130
  • Spacegroup Symbol: P4/ncc1
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -840.22027334
  • Final energy per atom: -3.68517663745614
  • 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.