Navigation

HEAS Data Platform · Materials Science Database

Ho2Al5Tc

Alexandria ALEX

Alex-ID: agm003479232 · Space group: I4mm (#107)

Basic Information

Formula
Ho2Al5Tc
Alex-ID
agm003479232
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
150.02
ų
Cell a
5.8211
Å
Cell b
5.8211
Å
Cell c
5.8211
Å
α angle
102.16
°
β angle
113.25
°
γ angle
113.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Al5Tc
Ho
2.00 · 25.0%
Al
5.00 · 62.5%
Tc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2336
eV/atom
Formation energy
-0.2730
eV/atom
Corrected total energy
-40.4346
eV
Raw total energy
-40.4346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0513
eV
DOS at Fermi level
4.6803
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C5_413_spg107

Decomposition

Ho2Al3Tc HoAl2 Al2Tc

Computed at

2022-02-20 08:51:00.703719

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: agm003479232).

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 agm003479232
data_agm003479232
_cell_length_a     5.82109
_cell_length_b     5.82109
_cell_length_c     5.82109
_cell_angle_alpha  102.15504
_cell_angle_beta   113.24858
_cell_angle_gamma  113.24858
_cell_volume       150.01838
_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 0.27023 0.77023 1.00000
  Ho2 Ho 0.50000 0.77023 0.27023 1.00000
  Al1 Al 0.42453 0.73232 0.73232 1.00000
  Al2 Al 0.00000 0.73232 0.30779 1.00000
  Al3 Al 0.00000 0.30779 0.73232 1.00000
  Al4 Al 0.57547 0.30779 0.30779 1.00000
  Al5 Al 0.00000 0.22764 0.22764 1.00000
  Tc1 Tc 1.00000 0.87374 0.87374 1.00000
Get direct link