Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1202066

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-1202066
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 144
  • Number of elements: 6
  • Element list: ['Ag', 'H', 'C', 'S', 'Br', 'N']
  • Chemical System: Ag-Br-C-H-N-S
  • Density: 2.195366997811742
  • Atomic Density: 0.06998965322787241
  • Unit Cell Volume: 2057.4469704995477
  • Molar Volume: 8.604330043461003
  • Full Formula: Ag8 H64 C16 S16 Br8 N32
  • Reduced Formula: AgH8C2S2BrN4
  • Formula Anonymous: ABC2D2E4F8
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -795.6327034799999
  • Final energy per atom: -5.525227107499999
  • 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.