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  1. Third-Parties
  2. MatprojStructure
  3. mp-3519

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-3519
  • 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: 12
  • Number of elements: 3
  • Element list: ['Zr', 'S', 'O']
  • Chemical System: O-S-Zr
  • Density: 4.809910036880305
  • Atomic Density: 0.06238700845520517
  • Unit Cell Volume: 192.3477386901182
  • Molar Volume: 9.65287631049658
  • Full Formula: Zr4 S4 O4
  • Reduced Formula: ZrSO
  • Formula Anonymous: ABC
  • Spacegroup Number: 198
  • Spacegroup Symbol: P2_13
  • Crystal System: cubic
  • Pointgroup: 23

Thermodynamics:

  • Final energy: -104.69747909
  • Final energy per atom: -8.724789924166666
  • 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.