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  1. Third-Parties
  2. MatprojStructure
  3. mp-3938

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-3938
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 6
  • Number of elements: 3
  • Element list: ['Zr', 'Si', 'S']
  • Chemical System: S-Si-Zr
  • Density: 4.86070473929277
  • Atomic Density: 0.05801211196655161
  • Unit Cell Volume: 103.42667757828669
  • Molar Volume: 10.380833511926307
  • Full Formula: Zr2 Si2 S2
  • Reduced Formula: ZrSiS
  • Formula Anonymous: ABC
  • Spacegroup Number: 129
  • Spacegroup Symbol: P4/nmm1
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -44.28932326
  • Final energy per atom: -7.3815538766666675
  • 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.