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  1. Third-Parties
  2. MatprojStructure
  3. mp-976128

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-976128
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 6
  • Number of elements: 2
  • Element list: ['Hf', 'Sc']
  • Chemical System: Hf-Sc
  • Density: 11.465147308549563
  • Atomic Density: 0.044193063047428906
  • Unit Cell Volume: 135.76791437969973
  • Molar Volume: 13.626891518102997
  • Full Formula: Hf5 Sc1
  • Reduced Formula: Hf5Sc
  • Formula Anonymous: AB5
  • Spacegroup Number: 189
  • Spacegroup Symbol: P-62m
  • Crystal System: hexagonal
  • Pointgroup: -62m

Thermodynamics:

  • Final energy: -56.17308108
  • Final energy per atom: -9.362180180000001
  • 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.