Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1229305

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-1229305
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 82
  • Number of elements: 5
  • Element list: ['Ag', 'H', 'I', 'O', 'F']
  • Chemical System: Ag-F-H-I-O
  • Density: 5.875801279355778
  • Atomic Density: 0.0631923559917844
  • Unit Cell Volume: 1297.6253015580044
  • Molar Volume: 9.52985636551189
  • Full Formula: Ag28 H16 I8 O10 F20
  • Reduced Formula: Ag14H8I4(OF2)5
  • Formula Anonymous: A4B5C8D10E14
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -318.61950426
  • Final energy per atom: -3.8856037104878047
  • 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.