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  1. Third-Parties
  2. MatprojStructure
  3. mp-600208

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-600208
  • 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: 146
  • Number of elements: 5
  • Element list: ['Zr', 'H', 'C', 'N', 'O']
  • Chemical System: C-H-N-O-Zr
  • Density: 1.472788187665075
  • Atomic Density: 0.10249540316211875
  • Unit Cell Volume: 1424.4541266798988
  • Molar Volume: 5.875522778787138
  • Full Formula: Zr2 H72 C32 N8 O32
  • Reduced Formula: ZrH36C16(NO4)4
  • Formula Anonymous: AB4C16D16E36
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -900.57258791
  • Final energy per atom: -6.168305396643836
  • 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.