Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1223217

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-1223217
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 38
  • Number of elements: 4
  • Element list: ['La', 'Ti', 'S', 'O']
  • Chemical System: La-O-S-Ti
  • Density: 5.1612999430087525
  • Atomic Density: 0.06180774138432143
  • Unit Cell Volume: 614.809717179527
  • Molar Volume: 9.743343835449743
  • Full Formula: La8 Ti6 S8 O16
  • Reduced Formula: La4Ti3(SO2)4
  • Formula Anonymous: A3B4C4D8
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -323.15685254
  • Final energy per atom: -8.504127698421053
  • 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.