Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1238949

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-1238949
  • 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: 30
  • Number of elements: 5
  • Element list: ['H', 'C', 'S', 'Br', 'N']
  • Chemical System: Br-C-H-N-S
  • Density: 1.793140016232348
  • Atomic Density: 0.08136628410879401
  • Unit Cell Volume: 368.7030854191069
  • Molar Volume: 7.401272930133885
  • Full Formula: H14 C4 S2 Br2 N8
  • Reduced Formula: H7C2SBrN4
  • Formula Anonymous: ABC2D4E7
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -175.62063264999998
  • Final energy per atom: -5.854021088333332
  • 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.