Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1203739

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-1203739
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 168
  • Number of elements: 6
  • Element list: ['K', 'Na', 'Al', 'Si', 'H', 'O']
  • Chemical System: Al-H-K-Na-O-Si
  • Density: 2.7944620001392497
  • Atomic Density: 0.08963189881274422
  • Unit Cell Volume: 1874.332712185197
  • Molar Volume: 6.718747276102277
  • Full Formula: K6 Na2 Al24 Si24 H16 O96
  • Reduced Formula: K3NaAl12Si12(HO6)8
  • Formula Anonymous: AB3C8D12E12F48
  • Spacegroup Number: 13
  • Spacegroup Symbol: P12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -1262.46011762
  • Final energy per atom: -7.514643557261904
  • 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.