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  1. Third-Parties
  2. MatprojStructure
  3. mp-1027855

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-1027855
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 16
  • Number of elements: 3
  • Element list: ['Ba', 'Mg', 'Zr']
  • Chemical System: Ba-Mg-Zr
  • Density: 2.36875462288578
  • Atomic Density: 0.040125027085423516
  • Unit Cell Volume: 398.75362491188014
  • Molar Volume: 15.008440361122405
  • Full Formula: Ba1 Mg14 Zr1
  • Reduced Formula: BaMg14Zr
  • Formula Anonymous: ABC14
  • Spacegroup Number: 187
  • Spacegroup Symbol: P-6m2
  • Crystal System: hexagonal
  • Pointgroup: -6m2

Thermodynamics:

  • Final energy: -31.35623913
  • Final energy per atom: -1.959764945625
  • 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.