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  1. Third-Parties
  2. MatprojStructure
  3. mp-1201867

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-1201867
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 50
  • Number of elements: 4
  • Element list: ['Ti', 'P', 'N', 'O']
  • Chemical System: N-O-P-Ti
  • Density: 2.303238918184103
  • Atomic Density: 0.06287594196221843
  • Unit Cell Volume: 795.2167146862711
  • Molar Volume: 9.577813981090966
  • Full Formula: Ti6 P8 N4 O32
  • Reduced Formula: Ti3P4(NO8)2
  • Formula Anonymous: A2B3C4D16
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -391.95895176
  • Final energy per atom: -7.8391790352
  • 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.