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  1. Third-Parties
  2. MatprojStructure
  3. mp-542426

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-542426
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 16
  • Number of elements: 4
  • Element list: ['Cu', 'Hg', 'S', 'I']
  • Chemical System: Cu-Hg-I-S
  • Density: 6.463515296809632
  • Atomic Density: 0.03679857784419772
  • Unit Cell Volume: 434.7994117528873
  • Molar Volume: 16.365145374631783
  • Full Formula: Cu4 Hg4 S4 I4
  • Reduced Formula: CuHgSI
  • Formula Anonymous: ABCD
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -47.05188029
  • Final energy per atom: -2.940742518125
  • 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.