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  1. Third-Parties
  2. MatprojStructure
  3. mp-21940

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-21940
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 76
  • Number of elements: 5
  • Element list: ['Na', 'Ti', 'Cr', 'P', 'O']
  • Chemical System: Cr-Na-O-P-Ti
  • Density: 2.9669530508221973
  • Atomic Density: 0.07881032375547338
  • Unit Cell Volume: 964.3406647561425
  • Molar Volume: 7.641309504938765
  • Full Formula: Na8 Ti4 Cr4 P12 O48
  • Reduced Formula: Na2TiCr(PO4)3
  • Formula Anonymous: ABC2D3E12
  • Spacegroup Number: 198
  • Spacegroup Symbol: P2_13
  • Crystal System: cubic
  • Pointgroup: 23

Thermodynamics:

  • Final energy: -593.44794631
  • Final energy per atom: -7.808525609342105
  • 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.