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  1. Third-Parties
  2. MatprojStructure
  3. mp-1224455

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-1224455
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 28
  • Number of elements: 3
  • Element list: ['In', 'P', 'Se']
  • Chemical System: In-P-Se
  • Density: 4.320180987930664
  • Atomic Density: 0.035253125159466596
  • Unit Cell Volume: 794.2558247912128
  • Molar Volume: 17.082572772652075
  • Full Formula: In4 P6 Se18
  • Reduced Formula: In2(PSe3)3
  • Formula Anonymous: A2B3C9
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -121.67872486
  • Final energy per atom: -4.345668745
  • 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.