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  1. Third-Parties
  2. MatprojStructure
  3. mp-732041

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-732041
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 20
  • Number of elements: 3
  • Element list: ['Mo', 'Br', 'O']
  • Chemical System: Br-Mo-O
  • Density: 3.6251500089510285
  • Atomic Density: 0.02787277063242759
  • Unit Cell Volume: 717.5461766521232
  • Molar Volume: 21.60582038799456
  • Full Formula: Mo6 Br12 O2
  • Reduced Formula: Mo3Br6O
  • Formula Anonymous: AB3C6
  • Spacegroup Number: 87
  • Spacegroup Symbol: I4/m
  • Crystal System: tetragonal
  • Pointgroup: 4/m

Thermodynamics:

  • Final energy: -106.27512107
  • Final energy per atom: -5.3137560535
  • 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.