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  1. Third-Parties
  2. MatprojStructure
  3. mp-673649

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-673649
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 55
  • Number of elements: 2
  • Element list: ['Zr', 'S']
  • Chemical System: S-Zr
  • Density: 4.661589993811543
  • Atomic Density: 0.049420187472675174
  • Unit Cell Volume: 1112.905531376423
  • Molar Volume: 12.185588659148028
  • Full Formula: Zr23 S32
  • Reduced Formula: Zr23S32
  • Formula Anonymous: A23B32
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -429.90724375
  • Final energy per atom: -7.816495340909091
  • 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.