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  1. Third-Parties
  2. MatprojStructure
  3. mp-600242

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-600242
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 160
  • Number of elements: 5
  • Element list: ['In', 'H', 'C', 'Br', 'N']
  • Chemical System: Br-C-H-In-N
  • Density: 2.2623481853560308
  • Atomic Density: 0.07439653593804142
  • Unit Cell Volume: 2150.637768044072
  • Molar Volume: 8.094652101833518
  • Full Formula: In4 H96 C24 Br24 N12
  • Reduced Formula: InH24C6(Br2N)3
  • Formula Anonymous: AB3C6D6E24
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -771.38392381
  • Final energy per atom: -4.8211495238125
  • 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.