Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-559781

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-559781
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 4
  • Element list: ['K', 'Y', 'C', 'O']
  • Chemical System: C-K-O-Y
  • Density: 2.5243249811474144
  • Atomic Density: 0.07771792761455301
  • Unit Cell Volume: 463.21358668419833
  • Molar Volume: 7.748715058213067
  • Full Formula: K2 Y2 C16 O16
  • Reduced Formula: KY(CO)8
  • Formula Anonymous: ABC8D8
  • Spacegroup Number: 124
  • Spacegroup Symbol: P4/mcc
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -292.69172134
  • Final energy per atom: -8.130325592777778
  • 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.