Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-708991

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-708991
  • 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: 116
  • Number of elements: 5
  • Element list: ['K', 'Ca', 'Si', 'H', 'O']
  • Chemical System: Ca-H-K-O-Si
  • Density: 2.277220427555414
  • Atomic Density: 0.08796655251684318
  • Unit Cell Volume: 1318.6830298685309
  • Molar Volume: 6.845943813527222
  • Full Formula: K2 Ca8 Si16 H32 O58
  • Reduced Formula: KCa4Si8H16O29
  • Formula Anonymous: AB4C8D16E29
  • Spacegroup Number: 128
  • Spacegroup Symbol: P4/mnc
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -782.68388132
  • Final energy per atom: -6.747274838965517
  • 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.