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HoAl7Pd2

Alexandria ALEX

Alex-ID: agm047506451 · Space group: I4/mmm (#139)

Basic Information

Formula
HoAl7Pd2
Alex-ID
agm047506451
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
181.15
ų
Cell a
4.2498
Å
Cell b
4.2498
Å
Cell c
10.4759
Å
α angle
78.21
°
β angle
101.79
°
γ angle
90.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoAl7Pd2
Ho
1.00 · 10.0%
Al
7.00 · 70.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0334
eV/atom
Formation energy
-0.5689
eV/atom
Corrected total energy
-46.8717
eV
Raw total energy
-46.8717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
2.5958
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1867_spg139

Decomposition

Ho4Al12Pd Ho4(Al8Pd3)3 Al

Computed at

2025-01-22 05:19:11

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: agm047506451).

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 agm047506451
data_agm047506451
_cell_length_a     4.24983
_cell_length_b     4.24983
_cell_length_c     10.47585
_cell_angle_alpha  78.21128
_cell_angle_beta   101.78872
_cell_angle_gamma  90.10934
_cell_volume       181.15093
_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 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.25029 0.25029 0.50000 1.00000
  Al3 Al 0.74971 0.74971 0.50000 1.00000
  Al4 Al 0.39376 0.10555 0.78839 1.00000
  Al5 Al 0.89445 0.60624 0.78839 1.00000
  Al6 Al 0.60624 0.89445 0.21161 1.00000
  Al7 Al 0.10555 0.39376 0.21161 1.00000
  Pd1 Pd 0.67245 0.32755 0.34517 1.00000
  Pd2 Pd 0.32755 0.67245 0.65483 1.00000
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