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  1. Third-Parties
  2. MatprojStructure
  3. mp-753942

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-753942
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 30
  • Number of elements: 3
  • Element list: ['Ba', 'Y', 'Br']
  • Chemical System: Ba-Br-Y
  • Density: 3.3817777205527264
  • Atomic Density: 0.023810276552240113
  • Unit Cell Volume: 1259.9601661148092
  • Molar Volume: 25.292191574454545
  • Full Formula: Ba2 Y6 Br22
  • Reduced Formula: BaY3Br11
  • Formula Anonymous: AB3C11
  • Spacegroup Number: 51
  • Spacegroup Symbol: Pmma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -146.77970406
  • Final energy per atom: -4.892656802
  • 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.