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  1. Third-Parties
  2. MatprojStructure
  3. mp-720895

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-720895
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 200
  • Number of elements: 7
  • Element list: ['Re', 'H', 'C', 'S', 'N', 'Cl', 'O']
  • Chemical System: C-Cl-H-N-O-Re-S
  • Density: 2.0034859395193028
  • Atomic Density: 0.07282624863806597
  • Unit Cell Volume: 2746.2625597257643
  • Molar Volume: 8.269189849293229
  • Full Formula: Re4 H88 C16 S16 N32 Cl32 O12
  • Reduced Formula: ReH22C4S4N8Cl8O3
  • Formula Anonymous: AB3C4D4E8F8G22
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -1090.07564303
  • Final energy per atom: -5.45037821515
  • 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.