Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1220993

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-1220993
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 18
  • Number of elements: 4
  • Element list: ['Na', 'Nd', 'Nb', 'O']
  • Chemical System: Na-Nb-Nd-O
  • Density: 4.7890941398360996
  • Atomic Density: 0.07103108971424475
  • Unit Cell Volume: 253.41016268247165
  • Molar Volume: 8.478175942713019
  • Full Formula: Na1 Nd1 Nb4 O12
  • Reduced Formula: NaNdNb4O12
  • Formula Anonymous: ABC4D12
  • Spacegroup Number: 139
  • Spacegroup Symbol: I4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -161.54667346
  • Final energy per atom: -8.974815192222222
  • 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.