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  1. Third-Parties
  2. MatprojStructure
  3. mp-541249

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-541249
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 3
  • Element list: ['La', 'Si', 'As']
  • Chemical System: As-La-Si
  • Density: 5.290378430182969
  • Atomic Density: 0.04066232845943737
  • Unit Cell Volume: 983.711496991667
  • Molar Volume: 14.810122755285336
  • Full Formula: La8 Si8 As24
  • Reduced Formula: LaSiAs3
  • Formula Anonymous: ABC3
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -220.98065308
  • Final energy per atom: -5.524516327
  • 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.