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Ba2Al2O5

Alexandria ALEX

Alex-ID: agm078420106 · Space group: P2_1 (#4)

Basic Information

Formula
Ba2Al2O5
Alex-ID
agm078420106
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
315.15
ų
Cell a
6.5184
Å
Cell b
5.6568
Å
Cell c
9.0719
Å
α angle
90.00
°
β angle
109.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Al2O5
Ba
4.00 · 22.2%
Al
4.00 · 22.2%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0417
eV/atom
Formation energy
-3.2915
eV/atom
Corrected total energy
-131.5026
eV
Raw total energy
-124.4797
eV

Electronic Structure

Indirect band gap
3.9501
eV
Direct band gap
3.9512
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_99_spg4

Decomposition

Ba4Al2O7 Ba3Al4O9

Computed at

2025-04-01 08:16:12

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm078420106).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm078420106
data_agm078420106
_cell_length_a     6.51836
_cell_length_b     5.65676
_cell_length_c     9.07194
_cell_angle_alpha  90.00000
_cell_angle_beta   109.58944
_cell_angle_gamma  90.00000
_cell_volume       315.14643
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ba1 Ba 0.30592 0.34517 0.36658 1.00000
  Ba2 Ba 0.69408 0.84517 0.63342 1.00000
  Ba3 Ba 0.90903 0.83226 0.13782 1.00000
  Ba4 Ba 0.09097 0.33226 0.86218 1.00000
  Al1 Al 0.35385 0.82386 0.91007 1.00000
  Al2 Al 0.64615 0.32386 0.08993 1.00000
  Al3 Al 0.84152 0.34970 0.46684 1.00000
  Al4 Al 0.15848 0.84970 0.53316 1.00000
  O1 O 0.29712 0.86184 0.39606 1.00000
  O2 O 0.70288 0.36184 0.60394 1.00000
  O3 O 0.92291 0.34595 0.09499 1.00000
  O4 O 0.07709 0.84595 0.90501 1.00000
  O5 O 0.65637 0.26345 0.28470 1.00000
  O6 O 0.34363 0.76345 0.71530 1.00000
  O7 O 0.94897 0.63647 0.45788 1.00000
  O8 O 0.05103 0.13647 0.54212 1.00000
  O9 O 0.50743 0.08384 0.97374 1.00000
  O10 O 0.49257 0.58384 0.02626 1.00000
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