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  1. Third-Parties
  2. MatprojStructure
  3. mp-531975

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-531975
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 62
  • Number of elements: 3
  • Element list: ['Zr', 'Bi', 'Br']
  • Chemical System: Bi-Br-Zr
  • Density: 5.626466808847413
  • Atomic Density: 0.027628991416520813
  • Unit Cell Volume: 2244.0196627274267
  • Molar Volume: 21.796455285729497
  • Full Formula: Zr6 Bi20 Br36
  • Reduced Formula: Zr3(Bi5Br9)2
  • Formula Anonymous: A3B10C18
  • Spacegroup Number: 173
  • Spacegroup Symbol: P6_3
  • Crystal System: hexagonal
  • Pointgroup: 6

Thermodynamics:

  • Final energy: -256.3343389
  • Final energy per atom: -4.134424820967742
  • 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.