Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-14249

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-14249
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 18
  • Number of elements: 3
  • Element list: ['Th', 'P', 'S']
  • Chemical System: P-S-Th
  • Density: 3.222473776244393
  • Atomic Density: 0.035909638947651125
  • Unit Cell Volume: 501.2581726661274
  • Molar Volume: 16.770262627198907
  • Full Formula: Th2 P4 S12
  • Reduced Formula: Th(PS3)2
  • Formula Anonymous: AB2C6
  • Spacegroup Number: 84
  • Spacegroup Symbol: P4_2/m
  • Crystal System: tetragonal
  • Pointgroup: 4/m

Thermodynamics:

  • Final energy: -107.48257762
  • Final energy per atom: -5.971254312222222
  • 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.