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  1. Third-Parties
  2. MatprojStructure
  3. mp-601344

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-601344
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 180
  • Number of elements: 5
  • Element list: ['Li', 'Zr', 'H', 'N', 'F']
  • Chemical System: F-H-Li-N-Zr
  • Density: 2.5648450527267164
  • Atomic Density: 0.09710950685812166
  • Unit Cell Volume: 1853.5775314252446
  • Molar Volume: 6.201391557675637
  • Full Formula: Li4 Zr12 H72 N16 F76
  • Reduced Formula: LiZr3H18N4F19
  • Formula Anonymous: AB3C4D18E19
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -1035.60955149
  • Final energy per atom: -5.7533863971666666
  • 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.