Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1197342

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-1197342
  • 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: 64
  • Number of elements: 5
  • Element list: ['As', 'H', 'C', 'O', 'F']
  • Chemical System: As-C-F-H-O
  • Density: 2.1196754415850703
  • Atomic Density: 0.08170507420196184
  • Unit Cell Volume: 783.3050838654434
  • Molar Volume: 7.3705835516582905
  • Full Formula: As4 H20 C8 O8 F24
  • Reduced Formula: AsH5C2(OF3)2
  • Formula Anonymous: AB2C2D5E6
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -339.04640534
  • Final energy per atom: -5.2976000834375
  • 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.