Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-556737

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-556737
  • 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: 42
  • Number of elements: 4
  • Element list: ['Pr', 'Ti', 'S', 'O']
  • Chemical System: O-Pr-S-Ti
  • Density: 5.309147617717949
  • Atomic Density: 0.053218489418570075
  • Unit Cell Volume: 789.1994015400314
  • Molar Volume: 11.315880675671023
  • Full Formula: Pr12 Ti4 S14 O12
  • Reduced Formula: Pr6Ti2S7O6
  • Formula Anonymous: A2B6C6D7
  • Spacegroup Number: 11
  • Spacegroup Symbol: P12_1/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -330.21316353
  • Final energy per atom: -7.862218179285714
  • 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.