Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-976118

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-976118
  • 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: 24
  • Number of elements: 5
  • Element list: ['Hg', 'H', 'I', 'N', 'O']
  • Chemical System: H-Hg-I-N-O
  • Density: 4.203484382836467
  • Atomic Density: 0.04920453188819645
  • Unit Cell Volume: 487.7599497244135
  • Molar Volume: 12.23899614304559
  • Full Formula: Hg2 H12 I6 N2 O2
  • Reduced Formula: HgH6I3NO
  • Formula Anonymous: ABCD3E6
  • Spacegroup Number: 9
  • Spacegroup Symbol: C1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -94.59826036
  • Final energy per atom: -3.9415941816666664
  • 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.