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  1. Third-Parties
  2. MatprojStructure
  3. mp-600181

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-600181
  • 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: 80
  • Number of elements: 5
  • Element list: ['Lu', 'H', 'C', 'N', 'Cl']
  • Chemical System: C-Cl-H-Lu-N
  • Density: 1.8066192786342137
  • Atomic Density: 0.07892456949384591
  • Unit Cell Volume: 1013.6260547640738
  • Molar Volume: 7.630248474740901
  • Full Formula: Lu2 H48 C8 N8 Cl14
  • Reduced Formula: LuH24C4N4Cl7
  • Formula Anonymous: AB4C4D7E24
  • Spacegroup Number: 3
  • Spacegroup Symbol: P121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -397.93065097
  • Final energy per atom: -4.9741331371249995
  • 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.