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  1. Third-Parties
  2. MatprojStructure
  3. mp-1193031

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-1193031
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 30
  • Number of elements: 5
  • Element list: ['Zr', 'P', 'N', 'O', 'F']
  • Chemical System: F-N-O-P-Zr
  • Density: 2.2726402768592324
  • Atomic Density: 0.05999452296996172
  • Unit Cell Volume: 500.0456460837352
  • Molar Volume: 10.037817557137988
  • Full Formula: Zr2 P4 N6 O16 F2
  • Reduced Formula: ZrP2N3O8F
  • Formula Anonymous: ABC2D3E8
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -215.79918645
  • Final energy per atom: -7.193306215000001
  • 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.