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HEAS Data Platform · Materials Science Database

U3Al19Ni5

Alexandria ALEX

Alex-ID: agm005276304 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
U3Al19Ni5
Alex-ID
agm005276304
Elements
3
Sites
54
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
877.65
ų
Cell a
8.2255
Å
Cell b
8.2255
Å
Cell c
27.0536
Å
α angle
90.00
°
β angle
90.00
°
γ angle
151.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3Al19Ni5
U
6.00 · 11.1%
Al
38.00 · 70.4%
Ni
10.00 · 18.5%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-0.3541
eV/atom
Corrected total energy
-287.0217
eV
Raw total energy
-287.0217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
56.4054
Total magnetisation
15.5832
μB

Additional Information

Prototype ID

A3B5C19_5_spg63

Decomposition

Al3Ni2 Al3Ni UAl2

Computed at

2023-05-18 14:47:39.786521

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: agm005276304).

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 agm005276304
data_agm005276304
_cell_length_a     8.22554
_cell_length_b     8.22554
_cell_length_c     27.05359
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  151.34877
_cell_volume       877.64932
_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
  U1 U 0.88455 0.11545 0.75000 1.00000
  U2 U 0.11545 0.88455 0.25000 1.00000
  U3 U 0.66763 0.33237 0.63601 1.00000
  U4 U 0.33237 0.66763 0.36399 1.00000
  U5 U 0.66763 0.33237 0.86399 1.00000
  U6 U 0.33237 0.66763 0.13601 1.00000
  Al1 Al 0.90726 0.09274 0.96273 1.00000
  Al2 Al 0.09274 0.90726 0.03727 1.00000
  Al3 Al 0.90726 0.09274 0.53727 1.00000
  Al4 Al 0.09274 0.90726 0.46273 1.00000
  Al5 Al 0.27591 0.72409 0.69371 1.00000
  Al6 Al 0.72409 0.27591 0.30629 1.00000
  Al7 Al 0.27591 0.72409 0.80629 1.00000
  Al8 Al 0.72409 0.27591 0.19371 1.00000
  Al9 Al 0.92103 0.07897 0.29882 1.00000
  Al10 Al 0.07897 0.92103 0.70118 1.00000
  Al11 Al 0.92103 0.07897 0.20118 1.00000
  Al12 Al 0.07897 0.92103 0.79882 1.00000
  Al13 Al 0.70870 0.29130 0.41059 1.00000
  Al14 Al 0.29130 0.70870 0.58941 1.00000
  Al15 Al 0.70870 0.29130 0.08941 1.00000
  Al16 Al 0.29130 0.70870 0.91059 1.00000
  Al17 Al 0.73601 0.26399 0.52955 1.00000
  Al18 Al 0.26399 0.73601 0.47045 1.00000
  Al19 Al 0.73601 0.26399 0.97045 1.00000
  Al20 Al 0.26399 0.73601 0.02955 1.00000
  Al21 Al 0.96271 0.03729 0.39832 1.00000
  Al22 Al 0.03729 0.96271 0.60168 1.00000
  Al23 Al 0.96271 0.03729 0.10168 1.00000
  Al24 Al 0.03729 0.96271 0.89832 1.00000
  Al25 Al 0.86875 0.13125 0.86403 1.00000
  Al26 Al 0.13125 0.86875 0.13597 1.00000
  Al27 Al 0.86875 0.13125 0.63597 1.00000
  Al28 Al 0.13125 0.86875 0.36403 1.00000
  Al29 Al 0.43207 0.56793 0.46894 1.00000
  Al30 Al 0.56793 0.43207 0.53106 1.00000
  Al31 Al 0.43207 0.56793 0.03106 1.00000
  Al32 Al 0.56793 0.43207 0.96894 1.00000
  Al33 Al 0.46390 0.53610 0.67399 1.00000
  Al34 Al 0.53610 0.46390 0.32601 1.00000
  Al35 Al 0.46390 0.53610 0.82601 1.00000
  Al36 Al 0.53610 0.46390 0.17399 1.00000
  Al37 Al 0.69373 0.30627 0.75000 1.00000
  Al38 Al 0.30627 0.69373 0.25000 1.00000
  Ni1 Ni 0.54416 0.45585 0.75000 1.00000
  Ni2 Ni 0.45585 0.54416 0.25000 1.00000
  Ni3 Ni 0.84064 0.15936 0.45787 1.00000
  Ni4 Ni 0.15936 0.84064 0.54213 1.00000
  Ni5 Ni 0.84064 0.15936 0.04213 1.00000
  Ni6 Ni 0.15936 0.84064 0.95787 1.00000
  Ni7 Ni 0.55296 0.44704 0.41565 1.00000
  Ni8 Ni 0.44704 0.55296 0.58435 1.00000
  Ni9 Ni 0.55296 0.44704 0.08435 1.00000
  Ni10 Ni 0.44704 0.55296 0.91565 1.00000
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