Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-555776

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-555776
  • 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: 76
  • Number of elements: 4
  • Element list: ['K', 'Sc', 'Mo', 'O']
  • Chemical System: K-Mo-O-Sc
  • Density: 2.869016196427961
  • Atomic Density: 0.05112807549791742
  • Unit Cell Volume: 1486.4631469083104
  • Molar Volume: 11.778539875308425
  • Full Formula: K12 Sc4 Mo12 O48
  • Reduced Formula: K3Sc(MoO4)3
  • Formula Anonymous: AB3C3D12
  • Spacegroup Number: 57
  • Spacegroup Symbol: Pbcm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -589.5330153599999
  • Final energy per atom: -7.757013359999999
  • 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.