Navigation

HEAS Data Platform · Materials Science Database

Ho5(U3Al)2

Alexandria ALEX

Alex-ID: agm008479140 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ho5(U3Al)2
Alex-ID
agm008479140
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
652.20
ų
Cell a
3.3722
Å
Cell b
9.7144
Å
Cell c
19.9092
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5(U3Al)2
Ho
10.00 · 38.5%
U
12.00 · 46.2%
Al
4.00 · 15.4%

Energy & Stability

Energy above hull
0.3930
eV/atom
Formation energy
0.2574
eV/atom
Corrected total energy
-189.5332
eV
Raw total energy
-189.5332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
58.4781
Total magnetisation
0.0728
μB

Additional Information

Prototype ID

A2B5C6_227_spg55

Decomposition

Ho2Al Ho U

Computed at

2024-06-28 22:44:38.264884

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: agm008479140).

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 agm008479140
data_agm008479140
_cell_length_a     3.37220
_cell_length_b     9.71436
_cell_length_c     19.90918
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       652.20104
_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
  Ho1 Ho 0.50000 0.88910 0.42585 1.00000
  Ho2 Ho 0.50000 0.11090 0.57415 1.00000
  Ho3 Ho 0.50000 0.38910 0.07415 1.00000
  Ho4 Ho 0.50000 0.61090 0.92585 1.00000
  Ho5 Ho 0.50000 0.11215 0.27171 1.00000
  Ho6 Ho 0.50000 0.88785 0.72829 1.00000
  Ho7 Ho 0.50000 0.61215 0.22829 1.00000
  Ho8 Ho 0.50000 0.38785 0.77171 1.00000
  Ho9 Ho 0.50000 0.00000 0.00000 1.00000
  Ho10 Ho 0.50000 0.50000 0.50000 1.00000
  U1 U 0.00000 0.58349 0.37289 1.00000
  U2 U 0.00000 0.41651 0.62711 1.00000
  U3 U 0.00000 0.08349 0.12711 1.00000
  U4 U 0.00000 0.91651 0.87289 1.00000
  U5 U 0.50000 0.87830 0.14817 1.00000
  U6 U 0.50000 0.12170 0.85183 1.00000
  U7 U 0.50000 0.37830 0.35183 1.00000
  U8 U 0.50000 0.62170 0.64817 1.00000
  U9 U 0.00000 0.23062 0.42363 1.00000
  U10 U 0.00000 0.76938 0.57637 1.00000
  U11 U 0.00000 0.73062 0.07637 1.00000
  U12 U 0.00000 0.26938 0.92363 1.00000
  Al1 Al 0.00000 0.84667 0.28778 1.00000
  Al2 Al 0.00000 0.15333 0.71222 1.00000
  Al3 Al 0.00000 0.34667 0.21222 1.00000
  Al4 Al 0.00000 0.65333 0.78778 1.00000
Get direct link