Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-555121

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-555121
  • 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: 84
  • Number of elements: 5
  • Element list: ['Mg', 'As', 'S', 'O', 'F']
  • Chemical System: As-F-Mg-O-S
  • Density: 2.5138874920120866
  • Atomic Density: 0.05995562300452462
  • Unit Cell Volume: 1401.0362296403932
  • Molar Volume: 10.044330219945394
  • Full Formula: Mg4 As8 S8 O16 F48
  • Reduced Formula: MgAs2S2(OF3)4
  • Formula Anonymous: AB2C2D4E12
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -447.69910875
  • Final energy per atom: -5.329751294642857
  • 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.