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  1. Third-Parties
  2. MatprojStructure
  3. mp-540956

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-540956
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 104
  • Number of elements: 6
  • Element list: ['Y', 'H', 'C', 'S', 'O', 'F']
  • Chemical System: C-F-H-O-S-Y
  • Density: 1.8675552813711656
  • Atomic Density: 0.08375607813140784
  • Unit Cell Volume: 1241.7009286995358
  • Molar Volume: 7.190094013895507
  • Full Formula: Y2 H36 C6 S6 O36 F18
  • Reduced Formula: YH18C3S3(O2F)9
  • Formula Anonymous: AB3C3D9E18F18
  • Spacegroup Number: 176
  • Spacegroup Symbol: P6_3/m
  • Crystal System: hexagonal
  • Pointgroup: 6/m

Thermodynamics:

  • Final energy: -600.58192275
  • Final energy per atom: -5.7748261802884615
  • 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.