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  1. Third-Parties
  2. MatprojStructure
  3. mp-1215455

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-1215455
  • 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: 6
  • Number of elements: 3
  • Element list: ['Zr', 'As', 'Se']
  • Chemical System: As-Se-Zr
  • Density: 6.760172797291786
  • Atomic Density: 0.05024227455087924
  • Unit Cell Volume: 119.42134494575744
  • Molar Volume: 11.9862024835311
  • Full Formula: Zr2 As3 Se1
  • Reduced Formula: Zr2As3Se
  • Formula Anonymous: AB2C3
  • Spacegroup Number: 99
  • Spacegroup Symbol: P4mm
  • Crystal System: tetragonal
  • Pointgroup: 4mm

Thermodynamics:

  • Final energy: -40.65571131
  • Final energy per atom: -6.7759518850000005
  • 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.