Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1223658

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-1223658
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 22
  • Number of elements: 6
  • Element list: ['K', 'Al', 'Fe', 'Si', 'H', 'O']
  • Chemical System: Al-Fe-H-K-O-Si
  • Density: 3.0577113099553506
  • Atomic Density: 0.08406240005646452
  • Unit Cell Volume: 261.71034832722654
  • Molar Volume: 7.163893436250858
  • Full Formula: K1 Al3 Fe2 Si2 H2 O12
  • Reduced Formula: KAl3Fe2Si2(HO6)2
  • Formula Anonymous: AB2C2D2E3F12
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -166.34059504
  • Final energy per atom: -7.560936138181819
  • 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.