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  1. Third-Parties
  2. MatprojStructure
  3. mp-649253

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-649253
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 3
  • Element list: ['Nb', 'Cl', 'F']
  • Chemical System: Cl-F-Nb
  • Density: 2.934606996776289
  • Atomic Density: 0.06303845333940067
  • Unit Cell Volume: 634.5333345131259
  • Molar Volume: 9.553122643375525
  • Full Formula: Nb4 Cl4 F32
  • Reduced Formula: NbClF8
  • Formula Anonymous: ABC8
  • Spacegroup Number: 54
  • Spacegroup Symbol: Pcca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -204.98456954
  • Final energy per atom: -5.1246142384999995
  • 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.