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  1. Third-Parties
  2. MatprojStructure
  3. mp-1200788

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-1200788
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 80
  • Number of elements: 4
  • Element list: ['Cu', 'P', 'Se', 'Br']
  • Chemical System: Br-Cu-P-Se
  • Density: 3.6338500213369707
  • Atomic Density: 0.03799558036807861
  • Unit Cell Volume: 2105.5080413302685
  • Molar Volume: 15.849582245253467
  • Full Formula: Cu12 P32 Se24 Br12
  • Reduced Formula: Cu3P8(Se2Br)3
  • Formula Anonymous: A3B3C6D8
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -358.27111961
  • Final energy per atom: -4.478388995125
  • 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.