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  1. Third-Parties
  2. MatprojStructure
  3. mp-690799

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-690799
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 14
  • Number of elements: 3
  • Element list: ['Zr', 'Ti', 'H']
  • Chemical System: H-Ti-Zr
  • Density: 4.6827610339371795
  • Atomic Density: 0.10335722852937648
  • Unit Cell Volume: 135.45254840130394
  • Molar Volume: 5.826530805524038
  • Full Formula: Zr2 Ti4 H8
  • Reduced Formula: Zr(TiH2)2
  • Formula Anonymous: AB2C4
  • Spacegroup Number: 227
  • Spacegroup Symbol: Fd-3m1
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -83.84529445
  • Final energy per atom: -5.988949603571428
  • 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.