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U2AlNi5B2

Alexandria ALEX

Alex-ID: agm010729702 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
U2AlNi5B2
Alex-ID
agm010729702
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
256.74
ų
Cell a
9.5833
Å
Cell b
9.5833
Å
Cell c
2.7956
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2AlNi5B2
U
4.00 · 20.0%
Al
2.00 · 10.0%
Ni
10.00 · 50.0%
B
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2111
eV/atom
Formation energy
-0.2265
eV/atom
Corrected total energy
-141.7228
eV
Raw total energy
-141.7228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
24.4694
Total magnetisation
9.8703
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

Al3Ni5 UNi UB2 UNi5

Computed at

2024-05-28 08:58:23.546816

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: agm010729702).

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 agm010729702
data_agm010729702
_cell_length_a     9.58329
_cell_length_b     9.58329
_cell_length_c     2.79558
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       256.74473
_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 0.68254 0.18254 0.00000 1.00000
  U2 U 0.31746 0.81746 0.00000 1.00000
  U3 U 0.81746 0.68254 0.00000 1.00000
  U4 U 0.18254 0.31746 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.22883 0.06225 0.50000 1.00000
  Ni2 Ni 0.77117 0.93775 0.50000 1.00000
  Ni3 Ni 0.27117 0.56225 0.50000 1.00000
  Ni4 Ni 0.72883 0.43775 0.50000 1.00000
  Ni5 Ni 0.06225 0.77117 0.50000 1.00000
  Ni6 Ni 0.93775 0.22883 0.50000 1.00000
  Ni7 Ni 0.56225 0.72883 0.50000 1.00000
  Ni8 Ni 0.43775 0.27117 0.50000 1.00000
  Ni9 Ni 0.50000 0.00000 0.50000 1.00000
  Ni10 Ni 0.00000 0.50000 0.50000 1.00000
  B1 B 0.11574 0.61574 0.00000 1.00000
  B2 B 0.88426 0.38426 0.00000 1.00000
  B3 B 0.38426 0.11574 0.00000 1.00000
  B4 B 0.61574 0.88426 0.00000 1.00000
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