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  1. Third-Parties
  2. MatprojStructure
  3. mp-570722

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-570722
  • 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: 8
  • Number of elements: 2
  • Element list: ['Nb', 'I']
  • Chemical System: I-Nb
  • Density: 4.3384468230201545
  • Atomic Density: 0.022065579191301126
  • Unit Cell Volume: 362.5556315854073
  • Molar Volume: 27.292013084225307
  • Full Formula: Nb2 I6
  • Reduced Formula: NbI3
  • Formula Anonymous: AB3
  • Spacegroup Number: 193
  • Spacegroup Symbol: P6_3/mcm
  • Crystal System: hexagonal
  • Pointgroup: 6/mmm

Thermodynamics:

  • Final energy: -35.281882350000004
  • Final energy per atom: -4.4102352937500005
  • 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.