Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-569687

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-569687
  • 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: 16
  • Number of elements: 4
  • Element list: ['Cu', 'Hg', 'Se', 'Cl']
  • Chemical System: Cl-Cu-Hg-Se
  • Density: 6.298687150328881
  • Atomic Density: 0.040081025849326934
  • Unit Cell Volume: 399.19137948582926
  • Molar Volume: 15.024916734014
  • Full Formula: Cu4 Hg4 Se4 Cl4
  • Reduced Formula: CuHgSeCl
  • Formula Anonymous: ABCD
  • Spacegroup Number: 55
  • Spacegroup Symbol: Pbam
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -48.84464735
  • Final energy per atom: -3.052790459375
  • 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.