Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1238169

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-1238169
  • 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: 84
  • Number of elements: 4
  • Element list: ['Hg', 'H', 'I', 'O']
  • Chemical System: H-Hg-I-O
  • Density: 5.376077844899195
  • Atomic Density: 0.0646522618199409
  • Unit Cell Volume: 1299.2584889596487
  • Molar Volume: 9.314663695404656
  • Full Formula: Hg12 H16 I8 O48
  • Reduced Formula: Hg3H4(IO6)2
  • Formula Anonymous: A2B3C4D12
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -371.91961184
  • Final energy per atom: -4.427614426666667
  • 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.