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HoAl2Re3

Alexandria ALEX

Alex-ID: agm032394463 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
HoAl2Re3
Alex-ID
agm032394463
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
105.72
ų
Cell a
5.3307
Å
Cell b
5.3307
Å
Cell c
4.2956
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoAl2Re3
Ho
1.00 · 16.7%
Al
2.00 · 33.3%
Re
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1536
eV/atom
Formation energy
-0.1786
eV/atom
Corrected total energy
-50.4855
eV
Raw total energy
-50.4855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
4.8253
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_611_spg65

Decomposition

Ho2AlRe3 Ho2Al3Re AlRe2

Computed at

2025-04-13 18:33:32

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: agm032394463).

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 agm032394463
data_agm032394463
_cell_length_a     5.33071
_cell_length_b     5.33071
_cell_length_c     4.29564
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99589
_cell_volume       105.71732
_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 0.50000 0.00000 1.00000
  Al1 Al 0.83332 0.16668 0.00000 1.00000
  Al2 Al 0.16668 0.83332 0.00000 1.00000
  Re1 Re 0.50000 0.00000 0.50000 1.00000
  Re2 Re 0.00000 0.50000 0.50000 1.00000
  Re3 Re 0.00000 0.00000 0.50000 1.00000
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