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  1. Third-Parties
  2. MatprojStructure
  3. mp-1105376

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-1105376
  • 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: 20
  • Number of elements: 6
  • Element list: ['Zr', 'P', 'C', 'N', 'O', 'F']
  • Chemical System: C-F-N-O-P-Zr
  • Density: 2.2315255086119716
  • Atomic Density: 0.053073087700463796
  • Unit Cell Volume: 376.83882484616066
  • Molar Volume: 11.346882235282823
  • Full Formula: Zr2 P2 C2 N2 O6 F6
  • Reduced Formula: ZrPCN(OF)3
  • Formula Anonymous: ABCDE3F3
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -148.74487743999998
  • Final energy per atom: -7.437243871999999
  • 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.