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  1. Third-Parties
  2. MatprojStructure
  3. mp-1213997

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-1213997
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 52
  • Number of elements: 4
  • Element list: ['Ca', 'W', 'N', 'Cl']
  • Chemical System: Ca-Cl-N-W
  • Density: 4.58489200453527
  • Atomic Density: 0.039987244921167044
  • Unit Cell Volume: 1300.4146722915152
  • Molar Volume: 15.060154236363033
  • Full Formula: Ca2 W12 N2 Cl36
  • Reduced Formula: CaW6NCl18
  • Formula Anonymous: ABC6D18
  • Spacegroup Number: 176
  • Spacegroup Symbol: P6_3/m
  • Crystal System: hexagonal
  • Pointgroup: 6/m

Thermodynamics:

  • Final energy: -315.0956832
  • Final energy per atom: -6.059532369230769
  • 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.