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  1. Third-Parties
  2. MatprojStructure
  3. mp-1214170

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-1214170
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 98
  • Number of elements: 5
  • Element list: ['Cd', 'H', 'C', 'N', 'F']
  • Chemical System: C-Cd-F-H-N
  • Density: 2.5924016750646994
  • Atomic Density: 0.09966154977050778
  • Unit Cell Volume: 983.3280761303245
  • Molar Volume: 6.042591926241643
  • Full Formula: Cd6 H32 C16 N40 F4
  • Reduced Formula: Cd3H16C8(N10F)2
  • Formula Anonymous: A2B3C8D16E20
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -641.57271199
  • Final energy per atom: -6.546660326428571
  • 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.