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  1. Third-Parties
  2. MatprojStructure
  3. mp-642625

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-642625
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 66
  • Number of elements: 5
  • Element list: ['Hg', 'Sb', 'Br', 'Cl', 'O']
  • Chemical System: Br-Cl-Hg-O-Sb
  • Density: 7.78333876648646
  • Atomic Density: 0.03715141656071087
  • Unit Cell Volume: 1776.5136866893436
  • Molar Volume: 16.20972042925722
  • Full Formula: Hg36 Sb3 Br3 Cl6 O18
  • Reduced Formula: Hg12SbBr(ClO3)2
  • Formula Anonymous: ABC2D6E12
  • Spacegroup Number: 143
  • Spacegroup Symbol: P3
  • Crystal System: trigonal
  • Pointgroup: 3

Thermodynamics:

  • Final energy: -174.80403959
  • Final energy per atom: -2.6485460543939396
  • 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.