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  1. Third-Parties
  2. MatprojStructure
  3. mp-570584

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-570584
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 108
  • Number of elements: 5
  • Element list: ['Ta', 'Si', 'H', 'C', 'N']
  • Chemical System: C-H-N-Si-Ta
  • Density: 1.425621458216687
  • Atomic Density: 0.09810684257856862
  • Unit Cell Volume: 1100.840646395367
  • Molar Volume: 6.138349376779895
  • Full Formula: Ta2 Si4 H70 C24 N8
  • Reduced Formula: TaSi2H35(C3N)4
  • Formula Anonymous: AB2C4D12E35
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -595.50719069
  • Final energy per atom: -5.513955469351852
  • 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.