Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1182270

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-1182270
  • 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: 22
  • Number of elements: 6
  • Element list: ['Cs', 'Hg', 'C', 'S', 'I', 'O']
  • Chemical System: C-Cs-Hg-I-O-S
  • Density: 3.6706652443933416
  • Atomic Density: 0.023244128214322018
  • Unit Cell Volume: 946.4755914762404
  • Molar Volume: 25.908223808064434
  • Full Formula: Cs4 Hg2 C4 S2 I8 O2
  • Reduced Formula: Cs2HgC2SI4O
  • Formula Anonymous: ABCD2E2F4
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -84.20952813000001
  • Final energy per atom: -3.8277058240909096
  • 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.