Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1223594

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-1223594
  • 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: 32
  • Number of elements: 4
  • Element list: ['K', 'Ca', 'Nb', 'O']
  • Chemical System: Ca-K-Nb-O
  • Density: 3.979706147229659
  • Atomic Density: 0.06872472877008465
  • Unit Cell Volume: 465.6257008602318
  • Molar Volume: 8.762698475168653
  • Full Formula: K2 Ca4 Nb6 O20
  • Reduced Formula: KCa2Nb3O10
  • Formula Anonymous: AB2C3D10
  • Spacegroup Number: 36
  • Spacegroup Symbol: Cmc2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -270.54821771
  • Final energy per atom: -8.4546318034375
  • 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.