Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1196572

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-1196572
  • 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: 184
  • Number of elements: 5
  • Element list: ['K', 'Y', 'H', 'C', 'O']
  • Chemical System: C-H-K-O-Y
  • Density: 1.9847195232758092
  • Atomic Density: 0.09574581431621595
  • Unit Cell Volume: 1921.7550272465216
  • Molar Volume: 6.289717000171842
  • Full Formula: K4 Y4 H56 C48 O72
  • Reduced Formula: KYH14(C2O3)6
  • Formula Anonymous: ABC12D14E18
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -1247.87052101
  • Final energy per atom: -6.78190500548913
  • 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.