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  1. Third-Parties
  2. MatprojStructure
  3. mp-659217

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-659217
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 96
  • Number of elements: 4
  • Element list: ['Zn', 'B', 'Br', 'O']
  • Chemical System: B-Br-O-Zn
  • Density: 2.220215906706768
  • Atomic Density: 0.05732239200657546
  • Unit Cell Volume: 1674.7382068247923
  • Molar Volume: 10.505738768384262
  • Full Formula: Zn12 B28 Br4 O52
  • Reduced Formula: Zn3B7BrO13
  • Formula Anonymous: AB3C7D13
  • Spacegroup Number: 29
  • Spacegroup Symbol: Pca2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -617.46762971
  • Final energy per atom: -6.431954476145833
  • 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.