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  1. Third-Parties
  2. MatprojStructure
  3. mp-558806

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-558806
  • 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: 92
  • Number of elements: 5
  • Element list: ['Hg', 'Te', 'C', 'N', 'F']
  • Chemical System: C-F-Hg-N-Te
  • Density: 3.742191608877457
  • Atomic Density: 0.06384929595125921
  • Unit Cell Volume: 1440.892943756659
  • Molar Volume: 9.431804486297134
  • Full Formula: Hg4 Te8 C8 N8 F64
  • Reduced Formula: HgTe2C2(NF8)2
  • Formula Anonymous: AB2C2D2E16
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -459.05632692
  • Final energy per atom: -4.989742683913043
  • 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.