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  1. Third-Parties
  2. MatprojStructure
  3. mp-1188017

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-1188017
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 4
  • Number of elements: 3
  • Element list: ['Zr', 'Sc', 'Tc']
  • Chemical System: Sc-Tc-Zr
  • Density: 7.866665366439955
  • Atomic Density: 0.057046394984763424
  • Unit Cell Volume: 70.11836595578676
  • Molar Volume: 10.556566741173494
  • Full Formula: Zr1 Sc1 Tc2
  • Reduced Formula: ZrScTc2
  • Formula Anonymous: ABC2
  • Spacegroup Number: 225
  • Spacegroup Symbol: Fm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -36.49673664
  • Final energy per atom: -9.12418416
  • 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.