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  1. Third-Parties
  2. MatprojStructure
  3. mp-866667

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-866667
  • 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: 56
  • Number of elements: 5
  • Element list: ['Li', 'As', 'H', 'Se', 'N']
  • Chemical System: As-H-Li-N-Se
  • Density: 1.8136012002740185
  • Atomic Density: 0.09929666724741336
  • Unit Cell Volume: 563.9665615409542
  • Molar Volume: 6.064796459880052
  • Full Formula: Li3 As1 H36 Se4 N12
  • Reduced Formula: Li3AsH36(SeN3)4
  • Formula Anonymous: AB3C4D12E36
  • Spacegroup Number: 217
  • Spacegroup Symbol: I-43m
  • Crystal System: cubic
  • Pointgroup: -43m

Thermodynamics:

  • Final energy: -275.39652023
  • Final energy per atom: -4.917795004107143
  • 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.