Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-541318

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-541318
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 74
  • Number of elements: 5
  • Element list: ['Cs', 'Ti', 'Si', 'P', 'O']
  • Chemical System: Cs-O-P-Si-Ti
  • Density: 2.8733328733042796
  • Atomic Density: 0.0697038926360602
  • Unit Cell Volume: 1061.6336792892007
  • Molar Volume: 8.639604665184141
  • Full Formula: Cs2 Ti6 Si4 P12 O50
  • Reduced Formula: CsTi3Si2P6O25
  • Formula Anonymous: AB2C3D6E25
  • Spacegroup Number: 163
  • Spacegroup Symbol: P-31c
  • Crystal System: trigonal
  • Pointgroup: -31m

Thermodynamics:

  • Final energy: -605.43564386
  • Final energy per atom: -8.181562754864865
  • 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.