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  1. Third-Parties
  2. MatprojStructure
  3. mp-1215581

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-1215581
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 6
  • Number of elements: 3
  • Element list: ['Zr', 'H', 'C']
  • Chemical System: C-H-Zr
  • Density: 6.324162515348139
  • Atomic Density: 0.07650115704811401
  • Unit Cell Volume: 78.43018630720067
  • Molar Volume: 7.871960362916451
  • Full Formula: Zr3 H1 C2
  • Reduced Formula: Zr3HC2
  • Formula Anonymous: AB2C3
  • Spacegroup Number: 164
  • Spacegroup Symbol: P-3m1
  • Crystal System: trigonal
  • Pointgroup: -3m1

Thermodynamics:

  • Final energy: -51.89065154
  • Final energy per atom: -8.648441923333333
  • 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.