Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-759958

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-759958
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 84
  • Number of elements: 5
  • Element list: ['As', 'H', 'C', 'S', 'F']
  • Chemical System: As-C-F-H-S
  • Density: 2.271089727384659
  • Atomic Density: 0.0637950710898387
  • Unit Cell Volume: 1316.7161438178812
  • Molar Volume: 9.439821379804387
  • Full Formula: As6 H18 C6 S18 F36
  • Reduced Formula: AsH3C(SF2)3
  • Formula Anonymous: ABC3D3E6
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -406.67338668
  • Final energy per atom: -4.841349841428571
  • 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.