Pu3Al19Ni5
Alexandria ALEXAlex-ID: agm008420172 · Space group: Cmcm (#63)
Basic Information
Formula
Pu3Al19Ni5
Alex-ID
agm008420172
Elements
3
Sites
54
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
881.33
ų
Cell a
8.2221
Å
Cell b
8.2221
Å
Cell c
27.0202
Å
α angle
90.00
°
β angle
90.00
°
γ angle
151.15
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Pu3Al19Ni5
Pu
6.00 · 11.1%
Al
38.00 · 70.4%
Ni
10.00 · 18.5%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.4336
eV/atom
Corrected total energy
-309.5738
eV
Raw total energy
-309.5738
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
60.2454
Total magnetisation
33.0269
μB
Additional Information
Prototype ID
A3B5C19_5_spg63
Decomposition
Pu3Al19Ni5
Computed at
2025-02-15 22:39:30.787780
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: agm008420172).
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 agm008420172
data_agm008420172
_cell_length_a 8.22207
_cell_length_b 8.22207
_cell_length_c 27.02018
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 151.15190
_cell_volume 881.32872
_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
Pu1 Pu 0.38802 0.61198 0.75000 1.00000
Pu2 Pu 0.61198 0.38802 0.25000 1.00000
Pu3 Pu 0.16761 0.83239 0.63621 1.00000
Pu4 Pu 0.83239 0.16761 0.36379 1.00000
Pu5 Pu 0.16761 0.83239 0.86379 1.00000
Pu6 Pu 0.83239 0.16761 0.13621 1.00000
Al1 Al 0.40750 0.59250 0.96225 1.00000
Al2 Al 0.59250 0.40750 0.03775 1.00000
Al3 Al 0.40750 0.59250 0.53775 1.00000
Al4 Al 0.59250 0.40750 0.46225 1.00000
Al5 Al 0.77834 0.22166 0.69347 1.00000
Al6 Al 0.22166 0.77834 0.30653 1.00000
Al7 Al 0.77834 0.22166 0.80653 1.00000
Al8 Al 0.22166 0.77834 0.19347 1.00000
Al9 Al 0.41939 0.58061 0.29865 1.00000
Al10 Al 0.58061 0.41939 0.70135 1.00000
Al11 Al 0.41939 0.58061 0.20135 1.00000
Al12 Al 0.58061 0.41939 0.79865 1.00000
Al13 Al 0.20889 0.79111 0.41062 1.00000
Al14 Al 0.79111 0.20889 0.58938 1.00000
Al15 Al 0.20889 0.79111 0.08938 1.00000
Al16 Al 0.79111 0.20889 0.91062 1.00000
Al17 Al 0.23580 0.76420 0.52968 1.00000
Al18 Al 0.76420 0.23580 0.47032 1.00000
Al19 Al 0.23580 0.76420 0.97032 1.00000
Al20 Al 0.76420 0.23580 0.02968 1.00000
Al21 Al 0.46151 0.53849 0.39841 1.00000
Al22 Al 0.53849 0.46151 0.60159 1.00000
Al23 Al 0.46151 0.53849 0.10159 1.00000
Al24 Al 0.53849 0.46151 0.89841 1.00000
Al25 Al 0.36954 0.63046 0.86395 1.00000
Al26 Al 0.63046 0.36954 0.13605 1.00000
Al27 Al 0.36954 0.63046 0.63605 1.00000
Al28 Al 0.63046 0.36954 0.36395 1.00000
Al29 Al 0.93148 0.06852 0.46918 1.00000
Al30 Al 0.06852 0.93148 0.53082 1.00000
Al31 Al 0.93148 0.06852 0.03082 1.00000
Al32 Al 0.06852 0.93148 0.96918 1.00000
Al33 Al 0.96623 0.03377 0.67428 1.00000
Al34 Al 0.03377 0.96623 0.32572 1.00000
Al35 Al 0.96623 0.03377 0.82572 1.00000
Al36 Al 0.03377 0.96623 0.17428 1.00000
Al37 Al 0.19736 0.80264 0.75000 1.00000
Al38 Al 0.80264 0.19736 0.25000 1.00000
Ni1 Ni 0.04849 0.95151 0.75000 1.00000
Ni2 Ni 0.95151 0.04849 0.25000 1.00000
Ni3 Ni 0.34045 0.65955 0.45897 1.00000
Ni4 Ni 0.65955 0.34045 0.54103 1.00000
Ni5 Ni 0.34045 0.65955 0.04103 1.00000
Ni6 Ni 0.65955 0.34045 0.95897 1.00000
Ni7 Ni 0.05220 0.94780 0.41575 1.00000
Ni8 Ni 0.94780 0.05220 0.58425 1.00000
Ni9 Ni 0.05220 0.94780 0.08425 1.00000
Ni10 Ni 0.94780 0.05220 0.91575 1.00000
