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  1. Third-Parties
  2. MatprojStructure
  3. mp-676712

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-676712
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 3
  • Element list: ['Re', 'Se', 'Cl']
  • Chemical System: Cl-Re-Se
  • Density: 6.283482226466428
  • Atomic Density: 0.037761973032881105
  • Unit Cell Volume: 953.3400166525495
  • Molar Volume: 15.947632701173328
  • Full Formula: Re12 Se12 Cl12
  • Reduced Formula: ReSeCl
  • Formula Anonymous: ABC
  • Spacegroup Number: 20
  • Spacegroup Symbol: C222_1
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -246.74348716
  • Final energy per atom: -6.8539857544444445
  • 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.