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  1. Third-Parties
  2. MatprojStructure
  3. mp-16577

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-16577
  • 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: 12
  • Number of elements: 4
  • Element list: ['Li', 'Ca', 'Hf', 'F']
  • Chemical System: Ca-F-Hf-Li
  • Density: 4.490268721338051
  • Atomic Density: 0.08440711304353277
  • Unit Cell Volume: 142.16811317561624
  • Molar Volume: 7.134636576059764
  • Full Formula: Li2 Ca1 Hf1 F8
  • Reduced Formula: Li2CaHfF8
  • Formula Anonymous: ABC2D8
  • Spacegroup Number: 82
  • Spacegroup Symbol: I-4
  • Crystal System: tetragonal
  • Pointgroup: -4

Thermodynamics:

  • Final energy: -77.68880361
  • Final energy per atom: -6.4740669675
  • 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.