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  1. Third-Parties
  2. MatprojStructure
  3. mp-8695

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-8695
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 10
  • Number of elements: 3
  • Element list: ['Mn', 'P', 'Se']
  • Chemical System: Mn-P-Se
  • Density: 4.014945186219659
  • Atomic Density: 0.03745225953559409
  • Unit Cell Volume: 267.0065871592111
  • Molar Volume: 16.07951251719978
  • Full Formula: Mn2 P2 Se6
  • Reduced Formula: MnPSe3
  • Formula Anonymous: ABC3
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -55.53324787
  • Final energy per atom: -5.553324786999999
  • 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.