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  1. Third-Parties
  2. MatprojStructure
  3. mp-1229279

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-1229279
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 55
  • Number of elements: 4
  • Element list: ['Ba', 'Se', 'S', 'O']
  • Chemical System: Ba-O-S-Se
  • Density: 2.4542788364512558
  • Atomic Density: 0.04337391775993343
  • Unit Cell Volume: 1268.0431660431225
  • Molar Volume: 13.884244428486792
  • Full Formula: Ba4 Se4 S16 O31
  • Reduced Formula: Ba4Se4S16O31
  • Formula Anonymous: A4B4C16D31
  • Spacegroup Number: 6
  • Spacegroup Symbol: P1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -307.21305051
  • Final energy per atom: -5.5856918274545455
  • 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.