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  1. Third-Parties
  2. MatprojStructure
  3. mp-1203046

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-1203046
  • 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: 36
  • Number of elements: 5
  • Element list: ['H', 'C', 'Se', 'O', 'F']
  • Chemical System: C-F-H-O-Se
  • Density: 2.0443839582348904
  • Atomic Density: 0.07460595861744868
  • Unit Cell Volume: 482.53518441595895
  • Molar Volume: 8.071930006126287
  • Full Formula: H6 C12 Se2 O6 F10
  • Reduced Formula: H3C6SeO3F5
  • Formula Anonymous: AB3C3D5E6
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -223.80955833
  • Final energy per atom: -6.216932175833333
  • 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.