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  1. Third-Parties
  2. MatprojStructure
  3. mp-683998

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-683998
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 4
  • Element list: ['Cu', 'Bi', 'P', 'Se']
  • Chemical System: Bi-Cu-P-Se
  • Density: 4.903229895425216
  • Atomic Density: 0.03653390403728582
  • Unit Cell Volume: 1094.8734074293498
  • Molar Volume: 16.483704434800938
  • Full Formula: Cu4 Bi4 P8 Se24
  • Reduced Formula: CuBi(PSe3)2
  • Formula Anonymous: ABC2D6
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -176.94009195
  • Final energy per atom: -4.42350229875
  • 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.