Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1048141

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-1048141
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 26
  • Number of elements: 4
  • Element list: ['Ba', 'Al', 'Cu', 'O']
  • Chemical System: Al-Ba-Cu-O
  • Density: 5.72663159719508
  • Atomic Density: 0.08451185969605644
  • Unit Cell Volume: 307.64912869635066
  • Molar Volume: 7.125793683464535
  • Full Formula: Ba2 Al2 Cu8 O14
  • Reduced Formula: BaAlCu4O7
  • Formula Anonymous: ABC4D7
  • Spacegroup Number: 186
  • Spacegroup Symbol: P6_3mc
  • Crystal System: hexagonal
  • Pointgroup: 6mm

Thermodynamics:

  • Final energy: -155.74225863
  • Final energy per atom: -5.990086870384616
  • 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.