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  1. Third-Parties
  2. MatprojStructure
  3. mp-740707

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-740707
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 6
  • Element list: ['H', 'Au', 'C', 'S', 'Br', 'N']
  • Chemical System: Au-Br-C-H-N-S
  • Density: 2.841282261595251
  • Atomic Density: 0.07177394796874588
  • Unit Cell Volume: 501.57474987548795
  • Molar Volume: 8.390427070588835
  • Full Formula: H16 Au2 C4 S4 Br2 N8
  • Reduced Formula: H8AuC2S2BrN4
  • Formula Anonymous: ABC2D2E4F8
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -199.61213019
  • Final energy per atom: -5.544781394166666
  • 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.