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  1. Third-Parties
  2. MatprojStructure
  3. mp-734438

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-734438
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 84
  • Number of elements: 5
  • Element list: ['Ta', 'C', 'N', 'Cl', 'O']
  • Chemical System: C-Cl-N-O-Ta
  • Density: 3.114057330070609
  • Atomic Density: 0.042363896856427725
  • Unit Cell Volume: 1982.8204257195232
  • Molar Volume: 14.215266316054873
  • Full Formula: Ta12 C12 N12 Cl24 O24
  • Reduced Formula: TaCN(ClO)2
  • Formula Anonymous: ABCD2E2
  • Spacegroup Number: 210
  • Spacegroup Symbol: F4_132
  • Crystal System: cubic
  • Pointgroup: 432

Thermodynamics:

  • Final energy: -536.3618703
  • Final energy per atom: -6.385260360714286
  • 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.