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  1. Third-Parties
  2. MatprojStructure
  3. mp-735135

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-735135
  • 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: 112
  • Number of elements: 4
  • Element list: ['Ca', 'Hg', 'I', 'O']
  • Chemical System: Ca-Hg-I-O
  • Density: 4.592819002527779
  • Atomic Density: 0.04418906721023422
  • Unit Cell Volume: 2534.563571282191
  • Molar Volume: 13.628123742347901
  • Full Formula: Ca8 Hg8 I32 O64
  • Reduced Formula: CaHg(IO2)4
  • Formula Anonymous: ABC4D8
  • Spacegroup Number: 135
  • Spacegroup Symbol: P4_2/mbc
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -478.88511352
  • Final energy per atom: -4.275759942142857
  • 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.