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  1. Third-Parties
  2. MatprojStructure
  3. mp-1199657

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-1199657
  • 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: 160
  • Number of elements: 6
  • Element list: ['Ta', 'H', 'C', 'Br', 'N', 'O']
  • Chemical System: Br-C-H-N-O-Ta
  • Density: 3.6572386883212014
  • Atomic Density: 0.06632451183985952
  • Unit Cell Volume: 2412.3811176525487
  • Molar Volume: 9.079811660793606
  • Full Formula: Ta12 H80 C16 Br32 N4 O16
  • Reduced Formula: Ta3H20C4Br8NO4
  • Formula Anonymous: AB3C4D4E8F20
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -858.68431337
  • Final energy per atom: -5.3667769585625
  • 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.