Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1236837

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-1236837
  • 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: 16
  • Number of elements: 4
  • Element list: ['Hf', 'Ni', 'O', 'F']
  • Chemical System: F-Hf-Ni-O
  • Density: 5.642898250034207
  • Atomic Density: 0.0676138895573301
  • Unit Cell Volume: 236.6377693215465
  • Molar Volume: 8.906662224917266
  • Full Formula: Hf3 Ni1 O6 F6
  • Reduced Formula: Hf3Ni(OF)6
  • Formula Anonymous: AB3C6D6
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -123.08091734
  • Final energy per atom: -7.69255733375
  • 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.