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  1. Third-Parties
  2. MatprojStructure
  3. mp-556298

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-556298
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 46
  • Number of elements: 5
  • Element list: ['Si', 'H', 'C', 'N', 'F']
  • Chemical System: C-F-H-N-Si
  • Density: 1.5419549180939425
  • Atomic Density: 0.10357361126064404
  • Unit Cell Volume: 444.12857136206765
  • Molar Volume: 5.814358200608861
  • Full Formula: Si2 H24 C4 N4 F12
  • Reduced Formula: SiH12C2(NF3)2
  • Formula Anonymous: AB2C2D6E12
  • Spacegroup Number: 58
  • Spacegroup Symbol: Pnnm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -247.90885487
  • Final energy per atom: -5.389322931956522
  • 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.