Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1105132

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-1105132
  • 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: 13
  • Number of elements: 5
  • Element list: ['B', 'H', 'S', 'N', 'F']
  • Chemical System: B-F-H-N-S
  • Density: 0.8792189412677649
  • Atomic Density: 0.03031777620245957
  • Unit Cell Volume: 428.7913438369321
  • Molar Volume: 19.86339868658126
  • Full Formula: B1 H2 S3 N3 F4
  • Reduced Formula: BH2S3N3F4
  • Formula Anonymous: AB2C3D3E4
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -73.96173289
  • Final energy per atom: -5.689364068461538
  • 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.