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  1. Third-Parties
  2. MatprojStructure
  3. mp-1103592

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-1103592
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 12
  • Number of elements: 4
  • Element list: ['Hf', 'Ta', 'N', 'O']
  • Chemical System: Hf-N-O-Ta
  • Density: 10.276097153730275
  • Atomic Density: 0.08810321089555961
  • Unit Cell Volume: 136.20388948395066
  • Molar Volume: 6.835324954431956
  • Full Formula: Hf2 Ta2 N2 O6
  • Reduced Formula: HfTaNO3
  • Formula Anonymous: ABCD3
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -127.07800794
  • Final energy per atom: -10.589833995000001
  • 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.