Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-556638

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-556638
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 4
  • Element list: ['K', 'Th', 'Mo', 'O']
  • Chemical System: K-Mo-O-Th
  • Density: 4.4391645346850925
  • Atomic Density: 0.06090759743603449
  • Unit Cell Volume: 591.0592687194304
  • Molar Volume: 9.887339204808544
  • Full Formula: K4 Th2 Mo6 O24
  • Reduced Formula: K2Th(MoO4)3
  • Formula Anonymous: AB2C3D12
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -292.66542775
  • Final energy per atom: -8.129595215277778
  • 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.