Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1212978

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-1212978
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 180
  • Number of elements: 4
  • Element list: ['K', 'Nb', 'P', 'O']
  • Chemical System: K-Nb-O-P
  • Density: 3.5299070005546107
  • Atomic Density: 0.06800967351125169
  • Unit Cell Volume: 2646.682313071542
  • Molar Volume: 8.854829686844008
  • Full Formula: K14 Nb28 P18 O120
  • Reduced Formula: K7Nb14(P3O20)3
  • Formula Anonymous: A7B9C14D60
  • Spacegroup Number: 51
  • Spacegroup Symbol: Pmma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -1515.9035751400002
  • Final energy per atom: -8.421686528555556
  • 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.