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  1. Third-Parties
  2. MatprojStructure
  3. mp-1203669

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-1203669
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 41
  • Number of elements: 5
  • Element list: ['Zr', 'H', 'C', 'N', 'F']
  • Chemical System: C-F-H-N-Zr
  • Density: 1.3256544308104792
  • Atomic Density: 0.09259142759683726
  • Unit Cell Volume: 442.80557135939955
  • Molar Volume: 6.503993853752508
  • Full Formula: Zr1 H24 C8 N2 F6
  • Reduced Formula: ZrH24C8(NF3)2
  • Formula Anonymous: AB2C6D8E24
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -226.12132272
  • Final energy per atom: -5.515154212682926
  • 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.