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  1. Third-Parties
  2. MatprojStructure
  3. mp-1233256

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-1233256
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 21
  • Number of elements: 4
  • Element list: ['Ca', 'Hf', 'N', 'O']
  • Chemical System: Ca-Hf-N-O
  • Density: 8.808986494905962
  • Atomic Density: 0.06776123789455338
  • Unit Cell Volume: 309.9116936541086
  • Molar Volume: 8.887294487404958
  • Full Formula: Ca1 Hf8 N8 O4
  • Reduced Formula: CaHf8(N2O)4
  • Formula Anonymous: AB4C8D8
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -214.62695121
  • Final energy per atom: -10.220331009999999
  • 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.