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  1. Third-Parties
  2. MatprojStructure
  3. mp-30676

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-30676
  • 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: 16
  • Number of elements: 3
  • Element list: ['Zr', 'Ti', 'Ga']
  • Chemical System: Ga-Ti-Zr
  • Density: 6.367136630229331
  • Atomic Density: 0.053018250755589365
  • Unit Cell Volume: 301.7828723501072
  • Molar Volume: 11.358618351559109
  • Full Formula: Zr6 Ti4 Ga6
  • Reduced Formula: Zr3Ti2Ga3
  • Formula Anonymous: A2B3C3
  • Spacegroup Number: 193
  • Spacegroup Symbol: P6_3/mcm
  • Crystal System: hexagonal
  • Pointgroup: 6/mmm

Thermodynamics:

  • Final energy: -109.23584201
  • Final energy per atom: -6.827240125625
  • 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.