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  1. Third-Parties
  2. MatprojStructure
  3. mp-40886

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-40886
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 17
  • Number of elements: 5
  • Element list: ['Zn', 'C', 'S', 'O', 'F']
  • Chemical System: C-F-O-S-Zn
  • Density: 2.5729495176717534
  • Atomic Density: 0.07245531720890594
  • Unit Cell Volume: 234.62736283363375
  • Molar Volume: 8.31152355959844
  • Full Formula: Zn1 C2 S2 O6 F6
  • Reduced Formula: ZnC2S2(OF)6
  • Formula Anonymous: AB2C2D6E6
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -100.16095016
  • Final energy per atom: -5.891820597647059
  • 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.