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  1. Third-Parties
  2. MatprojStructure
  3. mp-571518

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-571518
  • 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: 7
  • Number of elements: 2
  • Element list: ['W', 'Cl']
  • Chemical System: Cl-W
  • Density: 2.8790235070981645
  • Atomic Density: 0.030604651455675907
  • Unit Cell Volume: 228.7234020664459
  • Molar Volume: 19.677207462145887
  • Full Formula: W1 Cl6
  • Reduced Formula: WCl6
  • Formula Anonymous: AB6
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -33.70602257
  • Final energy per atom: -4.815146081428572
  • 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.