Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-567910

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-567910
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 68
  • Number of elements: 4
  • Element list: ['Cd', 'Hg', 'As', 'Br']
  • Chemical System: As-Br-Cd-Hg
  • Density: 6.7893625771133435
  • Atomic Density: 0.03317661482909765
  • Unit Cell Volume: 2049.636478895984
  • Molar Volume: 18.15176379815057
  • Full Formula: Cd4 Hg24 As16 Br24
  • Reduced Formula: CdHg6(As2Br3)2
  • Formula Anonymous: AB4C6D6
  • Spacegroup Number: 205
  • Spacegroup Symbol: Pa-3
  • Crystal System: cubic
  • Pointgroup: m-3

Thermodynamics:

  • Final energy: -163.00282608
  • Final energy per atom: -2.397100383529412
  • 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.