Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1173431

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-1173431
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 18
  • Number of elements: 5
  • Element list: ['Nb', 'Fe', 'Ni', 'O', 'F']
  • Chemical System: F-Fe-Nb-Ni-O
  • Density: 4.879568088989335
  • Atomic Density: 0.08546720151616735
  • Unit Cell Volume: 210.60710635991796
  • Molar Volume: 7.046142441976207
  • Full Formula: Nb2 Fe2 Ni2 O8 F4
  • Reduced Formula: NbFeNi(O2F)2
  • Formula Anonymous: ABCD2E4
  • Spacegroup Number: 6
  • Spacegroup Symbol: P1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -138.91963739
  • Final energy per atom: -7.7177576327777775
  • 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.