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  1. Third-Parties
  2. MatprojStructure
  3. mp-556327

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-556327
  • 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: 66
  • Number of elements: 6
  • Element list: ['K', 'Hg', 'C', 'S', 'Br', 'N']
  • Chemical System: Br-C-Hg-K-N-S
  • Density: 3.1148703707276133
  • Atomic Density: 0.03719451461475597
  • Unit Cell Volume: 1774.455203505094
  • Molar Volume: 16.190937890639578
  • Full Formula: K12 Hg6 C12 S12 Br12 N12
  • Reduced Formula: K2HgC2S2(BrN)2
  • Formula Anonymous: AB2C2D2E2F2
  • Spacegroup Number: 176
  • Spacegroup Symbol: P6_3/m
  • Crystal System: hexagonal
  • Pointgroup: 6/m

Thermodynamics:

  • Final energy: -342.9888805
  • Final energy per atom: -5.19680121969697
  • 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.