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  1. Third-Parties
  2. MatprojStructure
  3. mp-558263

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-558263
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 92
  • Number of elements: 6
  • Element list: ['Y', 'H', 'C', 'N', 'Cl', 'O']
  • Chemical System: C-Cl-H-N-O-Y
  • Density: 1.4448128036479473
  • Atomic Density: 0.08708626032173551
  • Unit Cell Volume: 1056.4238223126235
  • Molar Volume: 6.915144521938965
  • Full Formula: Y2 H48 C18 N12 Cl6 O6
  • Reduced Formula: YH24C9N6(ClO)3
  • Formula Anonymous: AB3C3D6E9F24
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -542.87997668
  • Final energy per atom: -5.900869311739131
  • 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.