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  1. Third-Parties
  2. MatprojStructure
  3. mp-23652

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-23652
  • 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: 56
  • Number of elements: 5
  • Element list: ['Hg', 'S', 'I', 'Br', 'Cl']
  • Chemical System: Br-Cl-Hg-I-S
  • Density: 6.411819169579232
  • Atomic Density: 0.03268389189062256
  • Unit Cell Volume: 1713.3822430757439
  • Molar Volume: 18.425409006226186
  • Full Formula: Hg24 S16 I4 Br8 Cl4
  • Reduced Formula: Hg6S4IBr2Cl
  • Formula Anonymous: ABC2D4E6
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -132.95722488
  • Final energy per atom: -2.3742361585714287
  • 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.