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  1. Third-Parties
  2. MatprojStructure
  3. mp-14883

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-14883
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 17
  • Number of elements: 3
  • Element list: ['Ba', 'Zr', 'S']
  • Chemical System: Ba-S-Zr
  • Density: 4.147297268438284
  • Atomic Density: 0.03712611026786706
  • Unit Cell Volume: 457.8987638980762
  • Molar Volume: 16.220769470730716
  • Full Formula: Ba4 Zr3 S10
  • Reduced Formula: Ba4Zr3S10
  • Formula Anonymous: A3B4C10
  • Spacegroup Number: 139
  • Spacegroup Symbol: I4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -110.53102697
  • Final energy per atom: -6.501825115882353
  • 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.