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  1. Third-Parties
  2. MatprojStructure
  3. mp-1191549

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-1191549
  • 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: 24
  • Number of elements: 3
  • Element list: ['Zr', 'S', 'O']
  • Chemical System: O-S-Zr
  • Density: 2.6982768864806514
  • Atomic Density: 0.06513905149564009
  • Unit Cell Volume: 368.4425770554301
  • Molar Volume: 9.245054420853943
  • Full Formula: Zr2 S4 O18
  • Reduced Formula: ZrS2O9
  • Formula Anonymous: AB2C9
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -170.56006757
  • Final energy per atom: -7.106669482083333
  • 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.