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  1. Third-Parties
  2. MatprojStructure
  3. mp-1858

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-1858
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 24
  • Number of elements: 2
  • Element list: ['Hf', 'O']
  • Chemical System: Hf-O
  • Density: 10.414755258039133
  • Atomic Density: 0.08939067850622384
  • Unit Cell Volume: 268.48436997073463
  • Molar Volume: 6.736877782598671
  • Full Formula: Hf8 O16
  • Reduced Formula: HfO2
  • Formula Anonymous: AB2
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -254.72130176
  • Final energy per atom: -10.613387573333332
  • 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.