Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1267554

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-1267554
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 98
  • Number of elements: 6
  • Element list: ['Al', 'P', 'H', 'N', 'O', 'F']
  • Chemical System: Al-F-H-N-O-P
  • Density: 2.274633196702166
  • Atomic Density: 0.10595850953869407
  • Unit Cell Volume: 924.8903219444799
  • Molar Volume: 5.6834894962360964
  • Full Formula: Al8 P8 H34 N7 O36 F5
  • Reduced Formula: Al8P8H34N7O36F5
  • Formula Anonymous: A5B7C8D8E34F36
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -635.18626846
  • Final energy per atom: -6.481492535306122
  • 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.