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HoAl3Zn

Alexandria ALEX

Alex-ID: agm005808435 · Space group: I4mm (#107)

Basic Information

Formula
HoAl3Zn
Alex-ID
agm005808435
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
94.83
ų
Cell a
4.1297
Å
Cell b
4.1298
Å
Cell c
6.2712
Å
α angle
70.90
°
β angle
70.90
°
γ angle
89.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoAl3Zn
Ho
1.00 · 20.0%
Al
3.00 · 60.0%
Zn
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0427
eV/atom
Formation energy
-0.3192
eV/atom
Corrected total energy
-18.6893
eV
Raw total energy
-18.6893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
2.0534
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5080_spg8

Decomposition

Al6Zn HoAl3 Ho(AlZn)2

Computed at

2023-07-02 18:05:43.459098

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: agm005808435).

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 agm005808435
data_agm005808435
_cell_length_a     4.12968
_cell_length_b     4.12977
_cell_length_c     6.27122
_cell_angle_alpha  70.90309
_cell_angle_beta   70.89923
_cell_angle_gamma  89.92671
_cell_volume       94.83064
_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 0.40336 0.20686 0.89857 1.00000
  Al1 Al 0.64752 0.95220 0.40917 1.00000
  Al2 Al 0.14865 0.45088 0.40919 1.00000
  Al3 Al 0.79574 0.59930 0.11329 1.00000
  Zn1 Zn 0.01249 0.81594 0.68092 1.00000
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