Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-27779

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-27779
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 84
  • Number of elements: 3
  • Element list: ['Hg', 'Mo', 'Cl']
  • Chemical System: Cl-Hg-Mo
  • Density: 3.7789828840952113
  • Atomic Density: 0.03755456698527468
  • Unit Cell Volume: 2236.745268103791
  • Molar Volume: 16.03570815331544
  • Full Formula: Hg4 Mo24 Cl56
  • Reduced Formula: Hg(Mo3Cl7)2
  • Formula Anonymous: AB6C14
  • Spacegroup Number: 201
  • Spacegroup Symbol: Pn-31
  • Crystal System: cubic
  • Pointgroup: m-3

Thermodynamics:

  • Final energy: -474.42649055
  • Final energy per atom: -5.647934411309524
  • 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.