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  1. Third-Parties
  2. MatprojStructure
  3. mp-560564

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-560564
  • 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: 71
  • Number of elements: 5
  • Element list: ['Ti', 'In', 'Si', 'P', 'O']
  • Chemical System: In-O-P-Si-Ti
  • Density: 2.9818466522557845
  • Atomic Density: 0.07375369478979513
  • Unit Cell Volume: 962.6636360707973
  • Molar Volume: 8.16520552246726
  • Full Formula: Ti6 In2 Si2 P12 O49
  • Reduced Formula: Ti6In2Si2P12O49
  • Formula Anonymous: A2B2C6D12E49
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -579.89115453
  • Final energy per atom: -8.16748104971831
  • 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.