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  1. Third-Parties
  2. MatprojStructure
  3. mp-972228

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-972228
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 20
  • Number of elements: 2
  • Element list: ['Zr', 'As']
  • Chemical System: As-Zr
  • Density: 6.853683620187534
  • Atomic Density: 0.048727705049947515
  • Unit Cell Volume: 410.44411961325363
  • Molar Volume: 12.358761312126452
  • Full Formula: Zr12 As8
  • Reduced Formula: Zr3As2
  • Formula Anonymous: A2B3
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -160.9309924
  • Final energy per atom: -8.04654962
  • 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.