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  1. Third-Parties
  2. MatprojStructure
  3. mp-541911

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-541911
  • 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: 6
  • Number of elements: 3
  • Element list: ['Hf', 'N', 'Cl']
  • Chemical System: Cl-Hf-N
  • Density: 6.899026436060236
  • Atomic Density: 0.054679047595948056
  • Unit Cell Volume: 109.7312455830819
  • Molar Volume: 11.013616777857457
  • Full Formula: Hf2 N2 Cl2
  • Reduced Formula: HfNCl
  • Formula Anonymous: ABC
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -53.44727133
  • Final energy per atom: -8.907878555
  • 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.