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  1. Third-Parties
  2. MatprojStructure
  3. mp-1224171

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-1224171
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 19
  • Number of elements: 5
  • Element list: ['Hg', 'I', 'Br', 'Cl', 'O']
  • Chemical System: Br-Cl-Hg-I-O
  • Density: 8.596614346839633
  • Atomic Density: 0.037263618005183075
  • Unit Cell Volume: 509.88070984833655
  • Molar Volume: 16.160912660607373
  • Full Formula: Hg11 I2 Br1 Cl1 O4
  • Reduced Formula: Hg11I2BrClO4
  • Formula Anonymous: ABC2D4E11
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -39.82847774
  • Final energy per atom: -2.0962356705263154
  • 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.