Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-695571

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-695571
  • 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: 80
  • Number of elements: 5
  • Element list: ['Na', 'Ca', 'Nd', 'Zr', 'O']
  • Chemical System: Ca-Na-Nd-O-Zr
  • Density: 5.055764774512399
  • Atomic Density: 0.07371634299691775
  • Unit Cell Volume: 1085.2410299754695
  • Molar Volume: 8.16934280129957
  • Full Formula: Na5 Ca6 Nd5 Zr16 O48
  • Reduced Formula: Na5Ca6Nd5Zr16O48
  • Formula Anonymous: A5B5C6D16E48
  • Spacegroup Number: 6
  • Spacegroup Symbol: P1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -703.88162257
  • Final energy per atom: -8.798520282125
  • 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.