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HoGa3Pd

Alexandria ALEX

Alex-ID: agm068596155 · Space group: I4mm (#107)

Basic Information

Formula
HoGa3Pd
Alex-ID
agm068596155
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
94.75
ų
Cell a
6.2156
Å
Cell b
6.2156
Å
Cell c
6.2156
Å
α angle
140.90
°
β angle
140.90
°
γ angle
56.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoGa3Pd
Ho
1.00 · 20.0%
Ga
3.00 · 60.0%
Pd
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0427
eV/atom
Formation energy
-0.6402
eV/atom
Corrected total energy
-22.0605
eV
Raw total energy
-22.0605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
2.0895
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_515_spg5

Decomposition

HoGa2Pd Ho4(Ga8Pd3)3 Ho4Ga12Pd

Computed at

2025-04-16 14:29:26

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: agm068596155).

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 agm068596155
data_agm068596155
_cell_length_a     6.21564
_cell_length_b     6.21564
_cell_length_c     6.21564
_cell_angle_alpha  140.90061
_cell_angle_beta   140.90061
_cell_angle_gamma  56.48836
_cell_volume       94.74965
_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 0.99664 0.99664 0.00000 1.00000
  Ga1 Ga 0.26069 0.76069 0.50000 1.00000
  Ga2 Ga 0.41114 0.41114 0.00000 1.00000
  Ga3 Ga 0.76069 0.26069 0.50000 1.00000
  Pd1 Pd 0.63335 0.63335 0.00000 1.00000
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