Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-680237

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-680237
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 118
  • Number of elements: 4
  • Element list: ['K', 'Th', 'P', 'S']
  • Chemical System: K-P-S-Th
  • Density: 2.476621974246818
  • Atomic Density: 0.034492321045946274
  • Unit Cell Volume: 3421.05130712472
  • Molar Volume: 17.459366541260216
  • Full Formula: K20 Th6 P20 S72
  • Reduced Formula: K10Th3(P5S18)2
  • Formula Anonymous: A3B10C10D36
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -615.8220704
  • Final energy per atom: -5.218831105084746
  • 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.