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  1. Third-Parties
  2. MatprojStructure
  3. mp-642803

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-642803
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 10
  • Number of elements: 3
  • Element list: ['Zr', 'H', 'Br']
  • Chemical System: Br-H-Zr
  • Density: 5.3620461809338185
  • Atomic Density: 0.047035230199774215
  • Unit Cell Volume: 212.60659206995874
  • Molar Volume: 12.803468239491913
  • Full Formula: Zr4 H2 Br4
  • Reduced Formula: Zr2HBr2
  • Formula Anonymous: AB2C2
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -59.24942856
  • Final energy per atom: -5.9249428559999995
  • 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.