Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1200866

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-1200866
  • 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: 48
  • Number of elements: 5
  • Element list: ['Na', 'Ti', 'Si', 'H', 'O']
  • Chemical System: H-Na-O-Si-Ti
  • Density: 2.315495364342421
  • Atomic Density: 0.08002193563910905
  • Unit Cell Volume: 599.8355278042163
  • Molar Volume: 7.52561246101226
  • Full Formula: Na4 Ti2 Si8 H8 O26
  • Reduced Formula: Na2TiSi4H4O13
  • Formula Anonymous: AB2C4D4E13
  • Spacegroup Number: 90
  • Spacegroup Symbol: P42_12
  • Crystal System: tetragonal
  • Pointgroup: 422

Thermodynamics:

  • Final energy: -348.30673001
  • Final energy per atom: -7.256390208541667
  • 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.