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  1. Third-Parties
  2. MatprojStructure
  3. mp-1105549

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-1105549
  • 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: 20
  • Number of elements: 3
  • Element list: ['Ba', 'Hf', 'S']
  • Chemical System: Ba-Hf-S
  • Density: 5.498337156756601
  • Atomic Density: 0.040183004761231655
  • Unit Cell Volume: 497.72285867720603
  • Molar Volume: 14.986785572118611
  • Full Formula: Ba4 Hf4 S12
  • Reduced Formula: BaHfS3
  • Formula Anonymous: ABC3
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -139.94898441
  • Final energy per atom: -6.9974492205
  • 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.