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  1. Third-Parties
  2. MatprojStructure
  3. mp-767499

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-767499
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 68
  • Number of elements: 4
  • Element list: ['Zr', 'Fe', 'P', 'O']
  • Chemical System: Fe-O-P-Zr
  • Density: 2.9666113153057925
  • Atomic Density: 0.07030621698036109
  • Unit Cell Volume: 967.1975384338302
  • Molar Volume: 8.565587822314757
  • Full Formula: Zr4 Fe4 P12 O48
  • Reduced Formula: ZrFe(PO4)3
  • Formula Anonymous: ABC3D12
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -545.14436241
  • Final energy per atom: -8.016828858970587
  • 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.