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  1. Third-Parties
  2. MatprojStructure
  3. mp-12876

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-12876
  • 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: 6
  • Number of elements: 3
  • Element list: ['Th', 'P', 'S']
  • Chemical System: P-S-Th
  • Density: 7.59269970057646
  • Atomic Density: 0.04648718871021592
  • Unit Cell Volume: 129.06781774655806
  • Molar Volume: 12.954409434263313
  • Full Formula: Th2 P2 S2
  • Reduced Formula: ThPS
  • Formula Anonymous: ABC
  • Spacegroup Number: 129
  • Spacegroup Symbol: P4/nmm1
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -44.23273146
  • Final energy per atom: -7.37212191
  • 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.