Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-24283

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-24283
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 68
  • Number of elements: 5
  • Element list: ['P', 'H', 'C', 'Br', 'N']
  • Chemical System: Br-C-H-N-P
  • Density: 2.061813042556543
  • Atomic Density: 0.0640034955440713
  • Unit Cell Volume: 1062.4419716760126
  • Molar Volume: 9.409081033477765
  • Full Formula: P4 H36 C12 Br12 N4
  • Reduced Formula: PH9C3Br3N
  • Formula Anonymous: ABC3D3E9
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -329.8917196
  • Final energy per atom: -4.851348817647058
  • 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.