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  1. Third-Parties
  2. MatprojStructure
  3. mp-882198

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-882198
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 5
  • Element list: ['Ti', 'V', 'Cr', 'P', 'O']
  • Chemical System: Cr-O-P-Ti-V
  • Density: 3.2111233130727643
  • Atomic Density: 0.07960579378459041
  • Unit Cell Volume: 452.22839052914077
  • Molar Volume: 7.564952842874268
  • Full Formula: Ti1 V3 Cr2 P6 O24
  • Reduced Formula: TiV3Cr2(PO4)6
  • Formula Anonymous: AB2C3D6E24
  • Spacegroup Number: 146
  • Spacegroup Symbol: R3H
  • Crystal System: trigonal
  • Pointgroup: 3

Thermodynamics:

  • Final energy: -301.17671814
  • Final energy per atom: -8.366019948333333
  • 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.