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  1. Third-Parties
  2. MatprojStructure
  3. mp-541817

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-541817
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 20
  • Number of elements: 3
  • Element list: ['Nb', 'Se', 'I']
  • Chemical System: I-Nb-Se
  • Density: 4.823098900784123
  • Atomic Density: 0.026281616714538842
  • Unit Cell Volume: 760.9881925161824
  • Molar Volume: 22.91389006015214
  • Full Formula: Nb4 Se4 I12
  • Reduced Formula: NbSeI3
  • Formula Anonymous: ABC3
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -89.73068756
  • Final energy per atom: -4.486534378
  • 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.