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  1. Third-Parties
  2. MatprojStructure
  3. mp-1198972

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-1198972
  • 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: 31
  • Number of elements: 4
  • Element list: ['Li', 'Zr', 'H', 'Cl']
  • Chemical System: Cl-H-Li-Zr
  • Density: 2.993362564084415
  • Atomic Density: 0.04550088257798731
  • Unit Cell Volume: 681.3054658196315
  • Molar Volume: 13.235217470074806
  • Full Formula: Li6 Zr6 H1 Cl18
  • Reduced Formula: Li6Zr6HCl18
  • Formula Anonymous: AB6C6D18
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -161.95285205
  • Final energy per atom: -5.224285549999999
  • 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.