Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-685445

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-685445
  • 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: 80
  • Number of elements: 3
  • Element list: ['Nb', 'O', 'F']
  • Chemical System: F-Nb-O
  • Density: 3.709099955866182
  • Atomic Density: 0.062023392314949966
  • Unit Cell Volume: 1289.83593147834
  • Molar Volume: 9.709466920835347
  • Full Formula: Nb20 O39 F21
  • Reduced Formula: Nb20(O13F7)3
  • Formula Anonymous: A20B21C39
  • Spacegroup Number: 47
  • Spacegroup Symbol: Pmmm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -682.6029967299999
  • Final energy per atom: -8.532537459124999
  • 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.