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  1. Third-Parties
  2. MatprojStructure
  3. mp-1205470

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-1205470
  • 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: 120
  • Number of elements: 5
  • Element list: ['Ca', 'Hg', 'H', 'Br', 'O']
  • Chemical System: Br-Ca-H-Hg-O
  • Density: 2.8775947761518252
  • Atomic Density: 0.07380377890270653
  • Unit Cell Volume: 1625.933004842376
  • Molar Volume: 8.15966451790879
  • Full Formula: Ca4 Hg4 H64 Br16 O32
  • Reduced Formula: CaHgH16(BrO2)4
  • Formula Anonymous: ABC4D8E16
  • Spacegroup Number: 64
  • Spacegroup Symbol: Cmce
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -569.95371708
  • Final energy per atom: -4.749614309
  • 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.