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  1. Third-Parties
  2. MatprojStructure
  3. mp-1173435

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-1173435
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 86
  • Number of elements: 5
  • Element list: ['Si', 'H', 'C', 'N', 'F']
  • Chemical System: C-F-H-N-Si
  • Density: 0.8777912730648819
  • Atomic Density: 0.0889916539359913
  • Unit Cell Volume: 966.3827583411013
  • Molar Volume: 6.767084882287414
  • Full Formula: Si2 H54 C20 N6 F4
  • Reduced Formula: SiH27C10N3F2
  • Formula Anonymous: AB2C3D10E27
  • Spacegroup Number: 173
  • Spacegroup Symbol: P6_3
  • Crystal System: hexagonal
  • Pointgroup: 6

Thermodynamics:

  • Final energy: -466.31763097
  • Final energy per atom: -5.422298034534884
  • 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.