Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1203710

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-1203710
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 144
  • Number of elements: 4
  • Element list: ['Ti', 'Si', 'H', 'O']
  • Chemical System: H-O-Si-Ti
  • Density: 2.4209767365969386
  • Atomic Density: 0.09582584570272216
  • Unit Cell Volume: 1502.7261063442859
  • Molar Volume: 6.284463983425013
  • Full Formula: Ti16 Si8 H48 O72
  • Reduced Formula: Ti2Si(H2O3)3
  • Formula Anonymous: AB2C6D9
  • Spacegroup Number: 135
  • Spacegroup Symbol: P4_2/mbc
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -1022.09631252
  • Final energy per atom: -7.097891059166667
  • 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.