Ba3Al3P5
Alexandria ALEXAlex-ID: agm005227931 · Space group: R-3c (#167)
Basic Information
Formula
Ba3Al3P5
Alex-ID
agm005227931
Elements
3
Sites
66
Space group
R-3c (#167)
Crystal system
trigonal
Volume
1,834.44
ų
Cell a
12.9449
Å
Cell b
12.9449
Å
Cell c
12.9449
Å
α angle
69.38
°
β angle
69.38
°
γ angle
69.38
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba3Al3P5
Ba
18.00 · 27.3%
Al
18.00 · 27.3%
P
30.00 · 45.5%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.9252
eV/atom
Corrected total energy
-325.3895
eV
Raw total energy
-325.3895
eV
Electronic Structure
Indirect band gap
1.4832
eV
Direct band gap
1.5552
eV
DOS at Fermi level
-0.0005
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B3C5_7_spg167
Decomposition
Ba3Al3P5
Computed at
2023-01-01 22:41:51.861681
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: agm005227931).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005227931
data_agm005227931
_cell_length_a 12.94487
_cell_length_b 12.94487
_cell_length_c 12.94487
_cell_angle_alpha 69.37564
_cell_angle_beta 69.37564
_cell_angle_gamma 69.37564
_cell_volume 1834.44043
_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 0.14617 0.22170 0.65323 1.00000
Ba2 Ba 0.65323 0.14617 0.22170 1.00000
Ba3 Ba 0.22170 0.65323 0.14617 1.00000
Ba4 Ba 0.15323 0.72170 0.64617 1.00000
Ba5 Ba 0.64617 0.15323 0.72170 1.00000
Ba6 Ba 0.72170 0.64617 0.15323 1.00000
Ba7 Ba 0.85383 0.77830 0.34677 1.00000
Ba8 Ba 0.34677 0.85383 0.77830 1.00000
Ba9 Ba 0.77830 0.34677 0.85383 1.00000
Ba10 Ba 0.84677 0.27830 0.35383 1.00000
Ba11 Ba 0.35383 0.84677 0.27830 1.00000
Ba12 Ba 0.27830 0.35383 0.84677 1.00000
Ba13 Ba 0.39800 0.39800 0.39800 1.00000
Ba14 Ba 0.89800 0.89800 0.89800 1.00000
Ba15 Ba 0.60200 0.60200 0.60200 1.00000
Ba16 Ba 0.10200 0.10200 0.10200 1.00000
Ba17 Ba 0.25000 0.25000 0.25000 1.00000
Ba18 Ba 0.75000 0.75000 0.75000 1.00000
Al1 Al 0.07829 0.57219 0.49411 1.00000
Al2 Al 0.49411 0.07829 0.57219 1.00000
Al3 Al 0.57219 0.49411 0.07829 1.00000
Al4 Al 0.99411 0.07219 0.57829 1.00000
Al5 Al 0.57829 0.99411 0.07219 1.00000
Al6 Al 0.07219 0.57829 0.99411 1.00000
Al7 Al 0.92171 0.42781 0.50589 1.00000
Al8 Al 0.50589 0.92171 0.42781 1.00000
Al9 Al 0.42781 0.50589 0.92171 1.00000
Al10 Al 0.00589 0.92781 0.42171 1.00000
Al11 Al 0.42171 0.00589 0.92781 1.00000
Al12 Al 0.92781 0.42171 0.00589 1.00000
Al13 Al 0.97852 0.52148 0.25000 1.00000
Al14 Al 0.25000 0.97852 0.52148 1.00000
Al15 Al 0.52148 0.25000 0.97852 1.00000
Al16 Al 0.75000 0.02148 0.47852 1.00000
Al17 Al 0.47852 0.75000 0.02148 1.00000
Al18 Al 0.02148 0.47852 0.75000 1.00000
P1 P 0.10926 0.45167 0.37369 1.00000
P2 P 0.37369 0.10926 0.45167 1.00000
P3 P 0.45167 0.37369 0.10926 1.00000
P4 P 0.87369 0.95167 0.60926 1.00000
P5 P 0.60926 0.87369 0.95167 1.00000
P6 P 0.95167 0.60926 0.87369 1.00000
P7 P 0.89074 0.54833 0.62631 1.00000
P8 P 0.62631 0.89074 0.54833 1.00000
P9 P 0.54833 0.62631 0.89074 1.00000
P10 P 0.12631 0.04833 0.39074 1.00000
P11 P 0.39074 0.12631 0.04833 1.00000
P12 P 0.04833 0.39074 0.12631 1.00000
P13 P 0.20325 0.47050 0.61426 1.00000
P14 P 0.61426 0.20325 0.47050 1.00000
P15 P 0.47050 0.61426 0.20325 1.00000
P16 P 0.11426 0.97050 0.70325 1.00000
P17 P 0.70325 0.11426 0.97050 1.00000
P18 P 0.97050 0.70325 0.11426 1.00000
P19 P 0.79675 0.52950 0.38574 1.00000
P20 P 0.38574 0.79675 0.52950 1.00000
P21 P 0.52950 0.38574 0.79675 1.00000
P22 P 0.88574 0.02950 0.29675 1.00000
P23 P 0.29675 0.88574 0.02950 1.00000
P24 P 0.02950 0.29675 0.88574 1.00000
P25 P 0.61374 0.88626 0.25000 1.00000
P26 P 0.25000 0.61374 0.88626 1.00000
P27 P 0.88626 0.25000 0.61374 1.00000
P28 P 0.75000 0.38626 0.11374 1.00000
P29 P 0.11374 0.75000 0.38626 1.00000
P30 P 0.38626 0.11374 0.75000 1.00000
