Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-560978

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-560978
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 104
  • Number of elements: 3
  • Element list: ['Ba', 'Al', 'O']
  • Chemical System: Al-Ba-O
  • Density: 5.079606294873682
  • Atomic Density: 0.055597619054388196
  • Unit Cell Volume: 1870.5837006844183
  • Molar Volume: 10.831652258541613
  • Full Formula: Ba32 Al16 O56
  • Reduced Formula: Ba4Al2O7
  • Formula Anonymous: A2B4C7
  • Spacegroup Number: 64
  • Spacegroup Symbol: Cmce
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -729.8264785599999
  • Final energy per atom: -7.0175622938461535
  • 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.