Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-24618

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-24618
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 76
  • Number of elements: 5
  • Element list: ['Al', 'H', 'N', 'O', 'F']
  • Chemical System: Al-F-H-N-O
  • Density: 1.765401797239549
  • Atomic Density: 0.11472899135124809
  • Unit Cell Volume: 662.4306472574356
  • Molar Volume: 5.249013949371295
  • Full Formula: Al4 H40 N8 O4 F20
  • Reduced Formula: AlH10N2OF5
  • Formula Anonymous: ABC2D5E10
  • Spacegroup Number: 60
  • Spacegroup Symbol: Pbcn
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -404.8695122099999
  • Final energy per atom: -5.327230423815789
  • 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.