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  1. Third-Parties
  2. MatprojStructure
  3. mp-39542

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-39542
  • 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: 10
  • Number of elements: 5
  • Element list: ['K', 'Rb', 'Zr', 'O', 'F']
  • Chemical System: F-K-O-Rb-Zr
  • Density: 3.3807463254775474
  • Atomic Density: 0.049385964907008646
  • Unit Cell Volume: 202.48667852960878
  • Molar Volume: 12.194032801301741
  • Full Formula: K1 Rb2 Zr1 O1 F5
  • Reduced Formula: KRb2ZrOF5
  • Formula Anonymous: ABCD2E5
  • Spacegroup Number: 107
  • Spacegroup Symbol: I4mm
  • Crystal System: tetragonal
  • Pointgroup: 4mm

Thermodynamics:

  • Final energy: -59.73997211
  • Final energy per atom: -5.9739972109999995
  • 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.