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  1. Third-Parties
  2. MatprojStructure
  3. mp-1024087

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-1024087
  • 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: 191
  • Number of elements: 2
  • Element list: ['Zr', 'S']
  • Chemical System: S-Zr
  • Density: 3.459885453803593
  • Atomic Density: 0.04039676860871691
  • Unit Cell Volume: 4728.1009491136765
  • Molar Volume: 14.907481383796942
  • Full Formula: Zr63 S128
  • Reduced Formula: Zr63S128
  • Formula Anonymous: A63B128
  • Spacegroup Number: 164
  • Spacegroup Symbol: P-3m1
  • Crystal System: trigonal
  • Pointgroup: -3m1

Thermodynamics:

  • Final energy: -1413.31475425
  • Final energy per atom: -7.399553687172776
  • 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.