Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-42255

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-42255
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 22
  • Number of elements: 5
  • Element list: ['Na', 'Ca', 'Nb', 'O', 'F']
  • Chemical System: Ca-F-Na-Nb-O
  • Density: 4.079602695023363
  • Atomic Density: 0.07426921651129292
  • Unit Cell Volume: 296.2196322167316
  • Molar Volume: 8.108528732202675
  • Full Formula: Na2 Ca2 Nb4 O12 F2
  • Reduced Formula: NaCaNb2O6F
  • Formula Anonymous: ABCD2E6
  • Spacegroup Number: 74
  • Spacegroup Symbol: Imma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -180.41351374
  • Final energy per atom: -8.200614260909092
  • 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.