Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-730446

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-730446
  • 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: 176
  • Number of elements: 5
  • Element list: ['Al', 'H', 'S', 'O', 'F']
  • Chemical System: Al-F-H-O-S
  • Density: 1.9054772281600163
  • Atomic Density: 0.10875939031712203
  • Unit Cell Volume: 1618.25107226895
  • Molar Volume: 5.537122580809404
  • Full Formula: Al8 H80 S8 O72 F8
  • Reduced Formula: AlH10SO9F
  • Formula Anonymous: ABCD9E10
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -1010.1619371299998
  • Final energy per atom: -5.739556460965908
  • 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.