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  1. Third-Parties
  2. MatprojStructure
  3. mp-1228621

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-1228621
  • 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: 9
  • Number of elements: 4
  • Element list: ['Ba', 'S', 'O', 'F']
  • Chemical System: Ba-F-O-S
  • Density: 4.164366950354363
  • Atomic Density: 0.05313483770132295
  • Unit Cell Volume: 169.38039879956042
  • Molar Volume: 11.333695595065421
  • Full Formula: Ba2 S2 O3 F2
  • Reduced Formula: Ba2S2O3F2
  • Formula Anonymous: A2B2C2D3
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -54.61465272
  • Final energy per atom: -6.068294746666667
  • 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.