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  1. Third-Parties
  2. MatprojStructure
  3. mp-721347

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-721347
  • 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: 24
  • Number of elements: 5
  • Element list: ['Ca', 'P', 'H', 'O', 'F']
  • Chemical System: Ca-F-H-O-P
  • Density: 2.2291715520802935
  • Atomic Density: 0.09253998911607052
  • Unit Cell Volume: 259.3473397743479
  • Molar Volume: 6.507609107719458
  • Full Formula: Ca2 P2 H8 O10 F2
  • Reduced Formula: CaPH4O5F
  • Formula Anonymous: ABCD4E5
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -149.47335974
  • Final energy per atom: -6.228056655833334
  • 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.