Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-542269

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-542269
  • 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: 38
  • Number of elements: 3
  • Element list: ['Pr', 'Ge', 'S']
  • Chemical System: Ge-Pr-S
  • Density: 4.340463224606719
  • Atomic Density: 0.04258129982297864
  • Unit Cell Volume: 892.4105219421607
  • Molar Volume: 14.14268889168621
  • Full Formula: Pr8 Ge6 S24
  • Reduced Formula: Pr4(GeS4)3
  • Formula Anonymous: A3B4C12
  • Spacegroup Number: 161
  • Spacegroup Symbol: R3cH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -224.60974882
  • Final energy per atom: -5.910782863684211
  • 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.