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  1. Third-Parties
  2. MatprojStructure
  3. mp-648774

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-648774
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 168
  • Number of elements: 2
  • Element list: ['Zr', 'Cl']
  • Chemical System: Cl-Zr
  • Density: 2.77093160352719
  • Atomic Density: 0.032472716056906284
  • Unit Cell Volume: 5173.574015354648
  • Molar Volume: 18.54523270996672
  • Full Formula: Zr48 Cl120
  • Reduced Formula: Zr2Cl5
  • Formula Anonymous: A2B5
  • Spacegroup Number: 230
  • Spacegroup Symbol: Ia-3d
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -981.52890859
  • Final energy per atom: -5.842433979702381
  • 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.