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  1. Third-Parties
  2. MatprojStructure
  3. mp-1080650

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-1080650
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 8
  • Number of elements: 4
  • Element list: ['Ba', 'Cu', 'S', 'F']
  • Chemical System: Ba-Cu-F-S
  • Density: 5.386858991250138
  • Atomic Density: 0.05150573350852801
  • Unit Cell Volume: 155.32251372898918
  • Molar Volume: 11.692175510912568
  • Full Formula: Ba2 Cu2 S2 F2
  • Reduced Formula: BaCuSF
  • Formula Anonymous: ABCD
  • Spacegroup Number: 129
  • Spacegroup Symbol: P4/nmm1
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -42.22707751
  • Final energy per atom: -5.27838468875
  • 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.