Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1234712

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-1234712
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 37
  • Number of elements: 4
  • Element list: ['Mg', 'S', 'O', 'F']
  • Chemical System: F-Mg-O-S
  • Density: 1.9685290738047307
  • Atomic Density: 0.058265934921625635
  • Unit Cell Volume: 635.0194165728095
  • Molar Volume: 10.335611653877123
  • Full Formula: Mg1 S8 O20 F8
  • Reduced Formula: MgS8(O5F2)4
  • Formula Anonymous: AB8C8D20
  • Spacegroup Number: 81
  • Spacegroup Symbol: P-4
  • Crystal System: tetragonal
  • Pointgroup: -4

Thermodynamics:

  • Final energy: -214.31802549
  • Final energy per atom: -5.792379067297297
  • 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.