Navigation

HEAS Data Platform · Materials Science Database

U(Al2Ni)3

Alexandria ALEX

Alex-ID: agm006044569 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
U(Al2Ni)3
Alex-ID
agm006044569
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
310.38
ų
Cell a
4.1400
Å
Cell b
7.8637
Å
Cell c
9.5637
Å
α angle
85.48
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(Al2Ni)3
U
2.00 · 10.0%
Al
12.00 · 60.0%
Ni
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1545
eV/atom
Formation energy
-0.3496
eV/atom
Corrected total energy
-109.2180
eV
Raw total energy
-109.2180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
19.5168
Total magnetisation
4.0798
μB

Additional Information

Prototype ID

AB3C6_1064_spg11

Decomposition

UAl Al3Ni2 UAl2

Computed at

2023-10-11 10:44:26

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: agm006044569).

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 agm006044569
data_agm006044569
_cell_length_a     4.13996
_cell_length_b     7.86371
_cell_length_c     9.56365
_cell_angle_alpha  85.47516
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       310.37868
_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 0.75000 0.07206 0.75775 1.00000
  U2 U 0.25000 0.92794 0.24225 1.00000
  Al1 Al 0.75000 0.40567 0.55335 1.00000
  Al2 Al 0.25000 0.59433 0.44665 1.00000
  Al3 Al 0.75000 0.82767 0.02091 1.00000
  Al4 Al 0.25000 0.17233 0.97909 1.00000
  Al5 Al 0.75000 0.43178 0.08287 1.00000
  Al6 Al 0.25000 0.56822 0.91713 1.00000
  Al7 Al 0.75000 0.65063 0.27630 1.00000
  Al8 Al 0.25000 0.34937 0.72370 1.00000
  Al9 Al 0.75000 0.09985 0.41609 1.00000
  Al10 Al 0.25000 0.90015 0.58391 1.00000
  Al11 Al 0.75000 0.69738 0.74616 1.00000
  Al12 Al 0.25000 0.30262 0.25384 1.00000
  Ni1 Ni 0.75000 0.40181 0.83968 1.00000
  Ni2 Ni 0.25000 0.59819 0.16032 1.00000
  Ni3 Ni 0.75000 0.76790 0.49686 1.00000
  Ni4 Ni 0.25000 0.23210 0.50314 1.00000
  Ni5 Ni 0.75000 0.12695 0.13443 1.00000
  Ni6 Ni 0.25000 0.87305 0.86557 1.00000
Get direct link