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  1. Third-Parties
  2. MatprojStructure
  3. mp-1215471

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-1215471
  • 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: 4
  • Number of elements: 3
  • Element list: ['Zr', 'H', 'C']
  • Chemical System: C-H-Zr
  • Density: 6.061345498222944
  • Atomic Density: 0.0746977096406943
  • Unit Cell Volume: 53.54916528552911
  • Molar Volume: 8.062015273249047
  • Full Formula: Zr2 H1 C1
  • Reduced Formula: Zr2HC
  • Formula Anonymous: ABC2
  • Spacegroup Number: 156
  • Spacegroup Symbol: P3m1
  • Crystal System: trigonal
  • Pointgroup: 3m1

Thermodynamics:

  • Final energy: -32.64789116
  • Final energy per atom: -8.16197279
  • 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.