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  1. Third-Parties
  2. MatprojStructure
  3. mp-9321

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-9321
  • 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: 7
  • Number of elements: 3
  • Element list: ['Ba', 'Hf', 'S']
  • Chemical System: Ba-Hf-S
  • Density: 4.933313591447214
  • Atomic Density: 0.0357692348346901
  • Unit Cell Volume: 195.6989024884364
  • Molar Volume: 16.836090533755403
  • Full Formula: Ba2 Hf1 S4
  • Reduced Formula: Ba2HfS4
  • Formula Anonymous: AB2C4
  • Spacegroup Number: 139
  • Spacegroup Symbol: I4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -45.80001017
  • Final energy per atom: -6.542858595714286
  • 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.