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  1. Third-Parties
  2. MatprojStructure
  3. mp-680446

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-680446
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 168
  • Number of elements: 4
  • Element list: ['Cu', 'P', 'Se', 'Br']
  • Chemical System: Br-Cu-P-Se
  • Density: 4.055476979465903
  • Atomic Density: 0.03929697975779092
  • Unit Cell Volume: 4275.137708685938
  • Molar Volume: 15.324691101244401
  • Full Formula: Cu36 P48 Se48 Br36
  • Reduced Formula: Cu3P4Se4Br3
  • Formula Anonymous: A3B3C4D4
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -712.16644955
  • Final energy per atom: -4.239086009226191
  • 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.