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  1. Third-Parties
  2. MatprojStructure
  3. mp-686084

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-686084
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 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: 5.086069107388756
  • Atomic Density: 0.026980509818872782
  • Unit Cell Volume: 2520.337845967396
  • Molar Volume: 22.320337163486553
  • Full Formula: Nb24 I42 Br2
  • Reduced Formula: Nb12I21Br
  • Formula Anonymous: AB12C21
  • Spacegroup Number: 27
  • Spacegroup Symbol: Pcc2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -358.2386871
  • Final energy per atom: -5.268215986764706
  • 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.