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  1. Third-Parties
  2. MatprojStructure
  3. mp-686026

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-686026
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 68
  • Number of elements: 3
  • Element list: ['Nb', 'I', 'Br']
  • Chemical System: Br-I-Nb
  • Density: 5.0824093637578835
  • Atomic Density: 0.028161316820575415
  • Unit Cell Volume: 2414.6598127228685
  • Molar Volume: 21.38444305842993
  • Full Formula: Nb24 I35 Br9
  • Reduced Formula: Nb24I35Br9
  • Formula Anonymous: A9B24C35
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -349.11077607
  • Final energy per atom: -5.133982001029412
  • 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.