Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1233211

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-1233211
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 21
  • Number of elements: 5
  • Element list: ['K', 'Ca', 'Nd', 'Nb', 'O']
  • Chemical System: Ca-K-Nb-Nd-O
  • Density: 5.342778254758679
  • Atomic Density: 0.06296774386394742
  • Unit Cell Volume: 333.5040881466881
  • Molar Volume: 9.563850299308587
  • Full Formula: K2 Ca1 Nd4 Nb2 O12
  • Reduced Formula: K2CaNd4Nb2O12
  • Formula Anonymous: AB2C2D4E12
  • Spacegroup Number: 8
  • Spacegroup Symbol: C1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -166.07236889
  • Final energy per atom: -7.908208042380953
  • 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.