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  1. Third-Parties
  2. MatprojStructure
  3. mp-1203768

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-1203768
  • 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: 208
  • Number of elements: 6
  • Element list: ['Ta', 'Si', 'H', 'C', 'N', 'Cl']
  • Chemical System: C-Cl-H-N-Si-Ta
  • Density: 1.4357282299723049
  • Atomic Density: 0.09368630226891489
  • Unit Cell Volume: 2220.175147941711
  • Molar Volume: 6.427984256134043
  • Full Formula: Ta4 Si4 H132 C44 N20 Cl4
  • Reduced Formula: TaSiH33C11N5Cl
  • Formula Anonymous: ABCD5E11F33
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -1148.83634489
  • Final energy per atom: -5.523251658125
  • 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.