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  1. Third-Parties
  2. MatprojStructure
  3. mp-643896

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-643896
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 15
  • Number of elements: 4
  • Element list: ['Na', 'Hf', 'H', 'O']
  • Chemical System: H-Hf-Na-O
  • Density: 3.5505609824248054
  • Atomic Density: 0.09822858569074522
  • Unit Cell Volume: 152.70503891020851
  • Molar Volume: 6.130741593857017
  • Full Formula: Na2 Hf1 H6 O6
  • Reduced Formula: Na2Hf(HO)6
  • Formula Anonymous: AB2C6D6
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -91.74650488
  • Final energy per atom: -6.116433658666667
  • 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.