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Ba3AlO5

Alexandria ALEX

Alex-ID: agm005937814 · Space group: I4/mcm (#140)

Basic Information

Formula
Ba3AlO5
Alex-ID
agm005937814
Elements
3
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
317.46
ų
Cell a
7.3462
Å
Cell b
7.3462
Å
Cell c
7.8477
Å
α angle
117.91
°
β angle
117.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3AlO5
Ba
6.00 · 33.3%
Al
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-2.9596
eV/atom
Corrected total energy
-121.8823
eV
Raw total energy
-114.8594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
9.8687
Total magnetisation
2.0799
μB

Additional Information

Prototype ID

AB3C5_23_spg140

Decomposition

Ba4Al2O7 BaO3 BaO

Computed at

2023-08-01 03:05:48.100167

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: agm005937814).

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 agm005937814
data_agm005937814
_cell_length_a     7.34621
_cell_length_b     7.34621
_cell_length_c     7.84772
_cell_angle_alpha  117.90764
_cell_angle_beta   117.90763
_cell_angle_gamma  90.00001
_cell_volume       317.45758
_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 0.67807 0.17807 1.00000 1.00000
  Ba2 Ba 0.32193 0.82193 0.00000 1.00000
  Ba3 Ba 0.82193 0.67807 1.00000 1.00000
  Ba4 Ba 0.17807 0.32193 0.00000 1.00000
  Ba5 Ba 0.25000 0.25000 0.50000 1.00000
  Ba6 Ba 0.75000 0.75000 0.50000 1.00000
  Al1 Al 0.75000 0.25000 0.50000 1.00000
  Al2 Al 0.25000 0.75000 0.50000 1.00000
  O1 O 0.97867 0.47867 0.69020 1.00000
  O2 O 0.71153 0.21153 0.69020 1.00000
  O3 O 0.21153 0.97867 0.69020 1.00000
  O4 O 0.47867 0.71153 0.69020 1.00000
  O5 O 0.02133 0.52133 0.30980 1.00000
  O6 O 0.28847 0.78847 0.30980 1.00000
  O7 O 0.78847 0.02133 0.30980 1.00000
  O8 O 0.52133 0.28847 0.30980 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
  O10 O 0.00000 0.00000 0.00000 1.00000
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