Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1181072

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-1181072
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 54
  • Number of elements: 5
  • Element list: ['K', 'Zr', 'C', 'O', 'F']
  • Chemical System: C-F-K-O-Zr
  • Density: 1.9298811253242991
  • Atomic Density: 0.05357976071757338
  • Unit Cell Volume: 1007.8432467185092
  • Molar Volume: 11.239581288433834
  • Full Formula: K8 Zr2 C10 O30 F4
  • Reduced Formula: K4ZrC5O15F2
  • Formula Anonymous: AB2C4D5E15
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -368.09646105
  • Final energy per atom: -6.816601130555556
  • 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.