Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1234928

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-1234928
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 15
  • Number of elements: 4
  • Element list: ['Ca', 'Cr', 'Hg', 'O']
  • Chemical System: Ca-Cr-Hg-O
  • Density: 6.65606379884931
  • Atomic Density: 0.07735810732405952
  • Unit Cell Volume: 193.9033996419245
  • Molar Volume: 7.7847571099080195
  • Full Formula: Ca1 Cr4 Hg2 O8
  • Reduced Formula: CaCr4(HgO4)2
  • Formula Anonymous: AB2C4D8
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -107.48023553
  • Final energy per atom: -7.165349035333334
  • 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.