Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1212500

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-1212500
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 55
  • Number of elements: 7
  • Element list: ['K', 'Na', 'Ti', 'Fe', 'Si', 'H', 'O']
  • Chemical System: Fe-H-K-Na-O-Si-Ti
  • Density: 3.229216954806962
  • Atomic Density: 0.08148932876427678
  • Unit Cell Volume: 674.9349986560553
  • Molar Volume: 7.3900973922857744
  • Full Formula: K2 Na1 Ti2 Fe7 Si8 H4 O31
  • Reduced Formula: K2NaTi2Fe7Si8H4O31
  • Formula Anonymous: AB2C2D4E7F8G31
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -429.74940529
  • Final energy per atom: -7.813625550727274
  • 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.