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BaAl3(PO7)2

Alexandria ALEX

Alex-ID: agm005262993 · Space group: R-3m (#166)

Basic Information

Formula
BaAl3(PO7)2
Alex-ID
agm005262993
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
268.99
ų
Cell a
7.4687
Å
Cell b
7.4687
Å
Cell c
7.4687
Å
α angle
56.24
°
β angle
56.24
°
γ angle
56.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAl3(PO7)2
Ba
1.00 · 5.0%
Al
3.00 · 15.0%
P
2.00 · 10.0%
O
14.00 · 70.0%

Energy & Stability

Energy above hull
0.3876
eV/atom
Formation energy
-2.3772
eV/atom
Corrected total energy
-140.9371
eV
Raw total energy
-131.1050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6759
Total magnetisation
7.0109
μB

Additional Information

Prototype ID

AB2C3D14_0_spg155

Decomposition

Ba2P2O7 BaO10 AlPO4 Al2O3

Computed at

2023-05-08 08:01:17.653203

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: agm005262993).

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 agm005262993
data_agm005262993
_cell_length_a     7.46874
_cell_length_b     7.46874
_cell_length_c     7.46874
_cell_angle_alpha  56.24456
_cell_angle_beta   56.24456
_cell_angle_gamma  56.24456
_cell_volume       268.99468
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.50000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.50000 0.00000 0.00000 1.00000
  P1 P 0.70386 0.70386 0.70386 1.00000
  P2 P 0.29614 0.29614 0.29614 1.00000
  O1 O 0.37751 0.37751 0.37751 1.00000
  O2 O 0.85241 0.49369 0.85241 1.00000
  O3 O 0.25387 0.91577 0.25387 1.00000
  O4 O 0.62249 0.62249 0.62249 1.00000
  O5 O 0.14759 0.50631 0.14759 1.00000
  O6 O 0.08423 0.74613 0.74613 1.00000
  O7 O 0.74613 0.74613 0.08423 1.00000
  O8 O 0.25387 0.25387 0.91577 1.00000
  O9 O 0.91577 0.25387 0.25387 1.00000
  O10 O 0.74613 0.08423 0.74613 1.00000
  O11 O 0.85241 0.85241 0.49369 1.00000
  O12 O 0.49369 0.85241 0.85241 1.00000
  O13 O 0.14759 0.14759 0.50631 1.00000
  O14 O 0.50631 0.14759 0.14759 1.00000
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