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  1. Third-Parties
  2. MatprojStructure
  3. mp-1217289

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-1217289
  • 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: 4
  • Number of elements: 2
  • Element list: ['Th', 'Zr']
  • Chemical System: Th-Zr
  • Density: 8.194135971359845
  • Atomic Density: 0.03903125062860037
  • Unit Cell Volume: 102.48198393799295
  • Molar Volume: 15.429023315966317
  • Full Formula: Th1 Zr3
  • Reduced Formula: ThZr3
  • Formula Anonymous: AB3
  • Spacegroup Number: 187
  • Spacegroup Symbol: P-6m2
  • Crystal System: hexagonal
  • Pointgroup: -6m2

Thermodynamics:

  • Final energy: -32.78709391
  • Final energy per atom: -8.1967734775
  • 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.