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  1. Third-Parties
  2. MatprojStructure
  3. mp-1233045

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-1233045
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 31
  • Number of elements: 5
  • Element list: ['Mg', 'Zr', 'H', 'O', 'F']
  • Chemical System: F-H-Mg-O-Zr
  • Density: 2.8339208625303045
  • Atomic Density: 0.10356826719685365
  • Unit Cell Volume: 299.3194811406651
  • Molar Volume: 5.8146582181911315
  • Full Formula: Mg1 Zr2 H12 O4 F12
  • Reduced Formula: MgZr2H12(OF3)4
  • Formula Anonymous: AB2C4D12E12
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -171.37871249
  • Final energy per atom: -5.528345564193549
  • 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.