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  1. Third-Parties
  2. MatprojStructure
  3. mp-573635

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-573635
  • 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: 72
  • Number of elements: 3
  • Element list: ['Ba', 'In', 'Se']
  • Chemical System: Ba-In-Se
  • Density: 5.108878847773123
  • Atomic Density: 0.03079752727973585
  • Unit Cell Volume: 2337.8500275694064
  • Molar Volume: 19.55397491915673
  • Full Formula: Ba16 In16 Se40
  • Reduced Formula: Ba2In2Se5
  • Formula Anonymous: A2B2C5
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -323.80319711
  • Final energy per atom: -4.497266626527778
  • 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.