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  1. Third-Parties
  2. MatprojStructure
  3. mp-1197650

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-1197650
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 100
  • Number of elements: 5
  • Element list: ['Ba', 'Te', 'H', 'C', 'N']
  • Chemical System: Ba-C-H-N-Te
  • Density: 2.856386096670511
  • Atomic Density: 0.070119056032771
  • Unit Cell Volume: 1426.145839060694
  • Molar Volume: 8.588450987111806
  • Full Formula: Ba4 Te12 H60 C12 N12
  • Reduced Formula: BaTe3H15(CN)3
  • Formula Anonymous: AB3C3D3E15
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -501.21096209000007
  • Final energy per atom: -5.0121096209000005
  • 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.