Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-555417

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-555417
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 50
  • Number of elements: 4
  • Element list: ['K', 'Th', 'Mo', 'O']
  • Chemical System: K-Mo-O-Th
  • Density: 3.6624766188607425
  • Atomic Density: 0.0536285332511434
  • Unit Cell Volume: 932.3395022916083
  • Molar Volume: 11.229359437816814
  • Full Formula: K8 Th2 Mo8 O32
  • Reduced Formula: K4Th(MoO4)4
  • Formula Anonymous: AB4C4D16
  • Spacegroup Number: 88
  • Spacegroup Symbol: I4_1/a
  • Crystal System: tetragonal
  • Pointgroup: 4/m

Thermodynamics:

  • Final energy: -390.4648384400001
  • Final energy per atom: -7.809296768800002
  • 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.