Ba5La3Al4O16

Alexandria ALEX

Alex-ID: agm017015182 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ba5La3Al4O16

Alex-ID

agm017015182

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

445.05

Å³

Cell a

5.9150

Cell b

7.4717

Cell c

10.0717

α angle

89.35

β angle

89.31

γ angle

89.65

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba5La3Al4O16

5.00 · 17.9%

3.00 · 10.7%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0345

eV/atom

Formation energy

-3.3768

eV/atom

Corrected total energy

-213.2597

Raw total energy

-202.0230

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0082

DOS at Fermi level

15.3816

Total magnetisation

1.0533

μB

Additional Information

Prototype ID

A3B4C5D16_9_spg1

Decomposition

Ba3Al4O9 LaO2 Ba6La2Al4O15 La2O3

Computed at

2025-02-03 14:47:05

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: agm017015182).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm017015182
data_agm017015182
_cell_length_a     5.91500
_cell_length_b     7.47169
_cell_length_c     10.07174
_cell_angle_alpha  89.35395
_cell_angle_beta   89.31013
_cell_angle_gamma  89.64646
_cell_volume       445.05223
_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 0.26305 0.83671 0.67352 1.00000
  Ba2 Ba 0.76153 0.16500 0.82784 1.00000
  Ba3 Ba 0.73670 0.66811 0.16511 1.00000
  Ba4 Ba 0.23289 0.33571 0.32602 1.00000
  Ba5 Ba 0.26088 0.99232 0.05487 1.00000
  La1 La 0.76630 0.00595 0.45051 1.00000
  La2 La 0.72980 0.50091 0.54455 1.00000
  La3 La 0.23816 0.49159 0.94622 1.00000
  Al1 Al 0.23366 0.77274 0.34434 1.00000
  Al2 Al 0.73489 0.23746 0.16720 1.00000
  Al3 Al 0.76626 0.71065 0.82729 1.00000
  Al4 Al 0.26049 0.27920 0.65983 1.00000
  O1 O 0.24578 0.66065 0.18910 1.00000
  O2 O 0.73474 0.34505 0.32525 1.00000
  O3 O 0.75668 0.84621 0.67917 1.00000
  O4 O 0.24317 0.17166 0.81769 1.00000
  O5 O 0.13851 0.99678 0.32386 1.00000
  O6 O 0.67897 0.00981 0.20375 1.00000
  O7 O 0.84786 0.49238 0.77707 1.00000
  O8 O 0.35506 0.49922 0.69377 1.00000
  O9 O 0.01050 0.68037 0.44302 1.00000
  O10 O 0.50970 0.32191 0.06891 1.00000
  O11 O 0.99681 0.77044 0.92754 1.00000
  O12 O 0.49476 0.19192 0.56585 1.00000
  O13 O 0.49600 0.74663 0.42804 1.00000
  O14 O 0.98624 0.29513 0.07955 1.00000
  O15 O 0.51305 0.73603 0.92023 1.00000
  O16 O 0.00757 0.23946 0.56991 1.00000

Get direct link