Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1224301

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-1224301
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 28
  • Number of elements: 4
  • Element list: ['Hg', 'S', 'I', 'Br']
  • Chemical System: Br-Hg-I-S
  • Density: 6.455222747199598
  • Atomic Density: 0.032043945056605336
  • Unit Cell Volume: 873.8000252633767
  • Molar Volume: 18.793381243670037
  • Full Formula: Hg12 S8 I2 Br6
  • Reduced Formula: Hg6S4IBr3
  • Formula Anonymous: AB3C4D6
  • Spacegroup Number: 55
  • Spacegroup Symbol: Pbam
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -62.57649046999999
  • Final energy per atom: -2.234874659642857
  • 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.