Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1105944

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-1105944
  • 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: 20
  • Number of elements: 5
  • Element list: ['H', 'S', 'N', 'O', 'F']
  • Chemical System: F-H-N-O-S
  • Density: 2.089296441568851
  • Atomic Density: 0.06946065751642833
  • Unit Cell Volume: 287.9327768423405
  • Molar Volume: 8.669858557811216
  • Full Formula: H2 S4 N2 O8 F4
  • Reduced Formula: HS2N(O2F)2
  • Formula Anonymous: ABC2D2E4
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -116.73305081
  • Final energy per atom: -5.836652540499999
  • 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.