Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-995190

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-995190
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 16
  • Number of elements: 5
  • Element list: ['K', 'Ca', 'Si', 'H', 'O']
  • Chemical System: Ca-H-K-O-Si
  • Density: 2.724697961961828
  • Atomic Density: 0.07620023464036624
  • Unit Cell Volume: 209.97310671697295
  • Molar Volume: 7.9030475279007035
  • Full Formula: K2 Ca2 Si2 H2 O8
  • Reduced Formula: KCaSiHO4
  • Formula Anonymous: ABCDE4
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -107.55390207
  • Final energy per atom: -6.722118879375
  • 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.