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  1. Third-Parties
  2. MatprojStructure
  3. mp-1193717

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-1193717
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 28
  • Number of elements: 5
  • Element list: ['Ti', 'Cu', 'N', 'O', 'F']
  • Chemical System: Cu-F-N-O-Ti
  • Density: 2.904789985812662
  • Atomic Density: 0.0759609515727561
  • Unit Cell Volume: 368.61044286920685
  • Molar Volume: 7.9279427591582206
  • Full Formula: Ti2 Cu2 N2 O8 F14
  • Reduced Formula: TiCuNO4F7
  • Formula Anonymous: ABCD4E7
  • Spacegroup Number: 85
  • Spacegroup Symbol: P4/n1
  • Crystal System: tetragonal
  • Pointgroup: 4/m

Thermodynamics:

  • Final energy: -132.24455172
  • Final energy per atom: -4.723019704285714
  • 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.