Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-651710

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-651710
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 162
  • Number of elements: 4
  • Element list: ['Ce', 'Ti', 'S', 'O']
  • Chemical System: Ce-O-S-Ti
  • Density: 4.90311145866173
  • Atomic Density: 0.04945920528447656
  • Unit Cell Volume: 3275.4266686700257
  • Molar Volume: 12.1759755850548
  • Full Formula: Ce40 Ti22 S88 O12
  • Reduced Formula: Ce20Ti11(S22O3)2
  • Formula Anonymous: A6B11C20D44
  • Spacegroup Number: 59
  • Spacegroup Symbol: Pmmn1
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -1204.80428138
  • Final energy per atom: -7.4370634653086425
  • 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.