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HoBeAl3

Alexandria ALEX

Alex-ID: agm005808865 · Space group: I4mm (#107)

Basic Information

Formula
HoBeAl3
Alex-ID
agm005808865
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
87.07
ų
Cell a
4.0344
Å
Cell b
4.0344
Å
Cell c
6.0631
Å
α angle
70.56
°
β angle
70.56
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoBeAl3
Ho
1.00 · 20.0%
Be
1.00 · 20.0%
Al
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0584
eV/atom
Formation energy
-0.2992
eV/atom
Corrected total energy
-21.0371
eV
Raw total energy
-21.0371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0459
eV
DOS at Fermi level
1.5571
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

HoAl3 HoBe13 Al

Computed at

2023-07-02 22:33:23.940478

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: agm005808865).

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 agm005808865
data_agm005808865
_cell_length_a     4.03441
_cell_length_b     4.03441
_cell_length_c     6.06308
_cell_angle_alpha  70.55557
_cell_angle_beta   70.55616
_cell_angle_gamma  89.96648
_cell_volume       87.07294
_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 0.40736 0.21084 0.89061 1.00000
  Be1 Be 0.01587 0.81931 0.67366 1.00000
  Al1 Al 0.64103 0.94452 0.42325 1.00000
  Al2 Al 0.14103 0.44455 0.42325 1.00000
  Al3 Al 0.80248 0.60596 0.10036 1.00000
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