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  1. Third-Parties
  2. MatprojStructure
  3. mp-554515

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-554515
  • 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: 60
  • Number of elements: 5
  • Element list: ['K', 'Sc', 'H', 'C', 'O']
  • Chemical System: C-H-K-O-Sc
  • Density: 1.8282194136278098
  • Atomic Density: 0.07435966223385268
  • Unit Cell Volume: 806.8890874101448
  • Molar Volume: 8.098666103486394
  • Full Formula: K3 Sc3 H12 C12 O30
  • Reduced Formula: KScH4(C2O5)2
  • Formula Anonymous: ABC4D4E10
  • Spacegroup Number: 180
  • Spacegroup Symbol: P6_222
  • Crystal System: hexagonal
  • Pointgroup: 622

Thermodynamics:

  • Final energy: -434.12817693
  • Final energy per atom: -7.2354696155
  • 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.