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  1. Third-Parties
  2. MatprojStructure
  3. mp-28238

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-28238
  • 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: 76
  • Number of elements: 3
  • Element list: ['Ba', 'Sb', 'Se']
  • Chemical System: Ba-Sb-Se
  • Density: 5.255461820061556
  • Atomic Density: 0.03156758678912164
  • Unit Cell Volume: 2407.53278062389
  • Molar Volume: 19.076975380567458
  • Full Formula: Ba16 Sb16 Se44
  • Reduced Formula: Ba4Sb4Se11
  • Formula Anonymous: A4B4C11
  • Spacegroup Number: 58
  • Spacegroup Symbol: Pnnm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -349.87619311000003
  • Final energy per atom: -4.603634119868421
  • 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.