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  1. Third-Parties
  2. MatprojStructure
  3. mp-540665

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-540665
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 26
  • Number of elements: 3
  • Element list: ['Cu', 'As', 'Se']
  • Chemical System: As-Cu-Se
  • Density: 5.1561630215191485
  • Atomic Density: 0.0420302137471849
  • Unit Cell Volume: 618.6026118351926
  • Molar Volume: 14.328123088366047
  • Full Formula: Cu7 As6 Se13
  • Reduced Formula: Cu7As6Se13
  • Formula Anonymous: A6B7C13
  • Spacegroup Number: 146
  • Spacegroup Symbol: R3H
  • Crystal System: trigonal
  • Pointgroup: 3

Thermodynamics:

  • Final energy: -109.73117578
  • Final energy per atom: -4.220429837692308
  • 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.