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  1. Third-Parties
  2. MatprojStructure
  3. mp-1196983

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-1196983
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 5
  • Element list: ['Ba', 'Y', 'Si', 'O', 'F']
  • Chemical System: Ba-F-O-Si-Y
  • Density: 4.589057382104204
  • Atomic Density: 0.0673612357904369
  • Unit Cell Volume: 593.813333894903
  • Molar Volume: 8.940068704699964
  • Full Formula: Ba4 Y6 Si4 O16 F10
  • Reduced Formula: Ba2Y3Si2O8F5
  • Formula Anonymous: A2B2C3D5E8
  • Spacegroup Number: 32
  • Spacegroup Symbol: Pba2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -322.22880334
  • Final energy per atom: -8.0557200835
  • 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.