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  1. Third-Parties
  2. MatprojStructure
  3. mp-1221014

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-1221014
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 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: 5.209905579314193
  • Atomic Density: 0.027637435840948448
  • Unit Cell Volume: 2460.4308587574965
  • Molar Volume: 21.78979553189018
  • Full Formula: Nb24 I42 Br2
  • Reduced Formula: Nb12I21Br
  • Formula Anonymous: AB12C21
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -342.5444359
  • Final energy per atom: -5.037418175
  • 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.