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  1. Third-Parties
  2. MatprojStructure
  3. mp-1179387

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-1179387
  • 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: 46
  • Number of elements: 5
  • Element list: ['Re', 'H', 'N', 'Cl', 'O']
  • Chemical System: Cl-H-N-O-Re
  • Density: 2.403418195632489
  • Atomic Density: 0.07739372398567324
  • Unit Cell Volume: 594.3634397088232
  • Molar Volume: 7.7811745576615365
  • Full Formula: Re2 H24 N6 Cl8 O6
  • Reduced Formula: ReH12N3Cl4O3
  • Formula Anonymous: AB3C3D4E12
  • Spacegroup Number: 186
  • Spacegroup Symbol: P6_3mc
  • Crystal System: hexagonal
  • Pointgroup: 6mm

Thermodynamics:

  • Final energy: -247.14633817
  • Final energy per atom: -5.372746481956522
  • 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.