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  1. Third-Parties
  2. MatprojStructure
  3. mp-631405

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-631405
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 3
  • Number of elements: 3
  • Element list: ['Zr', 'Tc', 'Cl']
  • Chemical System: Cl-Tc-Zr
  • Density: 6.946312160005819
  • Atomic Density: 0.05585574349609993
  • Unit Cell Volume: 53.70978546207109
  • Molar Volume: 10.781596274733126
  • Full Formula: Zr1 Tc1 Cl1
  • Reduced Formula: ZrTcCl
  • Formula Anonymous: ABC
  • Spacegroup Number: 216
  • Spacegroup Symbol: F-43m
  • Crystal System: cubic
  • Pointgroup: -43m

Thermodynamics:

  • Final energy: -19.52456026
  • Final energy per atom: -6.508186753333334
  • 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.