Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-686547

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-686547
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 58
  • Number of elements: 5
  • Element list: ['Al', 'H', 'C', 'N', 'F']
  • Chemical System: Al-C-F-H-N
  • Density: 0.925270496448678
  • Atomic Density: 0.08518864007597833
  • Unit Cell Volume: 680.8419520287067
  • Molar Volume: 7.069182880051793
  • Full Formula: Al3 H36 C12 N3 F4
  • Reduced Formula: Al3H36C12N3F4
  • Formula Anonymous: A3B3C4D12E36
  • Spacegroup Number: 35
  • Spacegroup Symbol: Cmm2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -295.82225454
  • Final energy per atom: -5.100383698965517
  • 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.