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  1. Third-Parties
  2. MatprojStructure
  3. mp-1042504

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-1042504
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 9
  • Number of elements: 5
  • Element list: ['Ba', 'Al', 'Cu', 'Mo', 'O']
  • Chemical System: Al-Ba-Cu-Mo-O
  • Density: 5.505091991966533
  • Atomic Density: 0.07389257114919946
  • Unit Cell Volume: 121.79844144044924
  • Molar Volume: 8.149859541144473
  • Full Formula: Ba1 Al1 Cu1 Mo1 O5
  • Reduced Formula: BaAlCuMoO5
  • Formula Anonymous: ABCDE5
  • Spacegroup Number: 99
  • Spacegroup Symbol: P4mm
  • Crystal System: tetragonal
  • Pointgroup: 4mm

Thermodynamics:

  • Final energy: -62.52503387
  • Final energy per atom: -6.947225985555556
  • 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.