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  1. Third-Parties
  2. MatprojStructure
  3. mp-8570

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-8570
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 48
  • Number of elements: 3
  • Element list: ['Ba', 'Zr', 'S']
  • Chemical System: Ba-S-Zr
  • Density: 4.140306572163254
  • Atomic Density: 0.03653778895531484
  • Unit Cell Volume: 1313.708392664462
  • Molar Volume: 16.481951787955712
  • Full Formula: Ba12 Zr8 S28
  • Reduced Formula: Ba3Zr2S7
  • Formula Anonymous: A2B3C7
  • Spacegroup Number: 136
  • Spacegroup Symbol: P4_2/mnm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -310.42776228
  • Final energy per atom: -6.4672450475000005
  • 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.