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Gd2Ho3Al

Alexandria ALEX

Alex-ID: agm092003200 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Gd2Ho3Al
Alex-ID
agm092003200
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
174.16
ų
Cell a
3.5485
Å
Cell b
3.5485
Å
Cell c
13.8314
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd2Ho3Al
Gd
2.00 · 33.3%
Ho
3.00 · 50.0%
Al
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0305
eV/atom
Formation energy
-0.1173
eV/atom
Corrected total energy
-46.3467
eV
Raw total energy
-46.3467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0181
eV
DOS at Fermi level
6.8562
Total magnetisation
15.0611
μB

Additional Information

Prototype ID

AB2C3_419_spg123

Decomposition

Gd3Ho Ho2Al Ho

Computed at

2025-04-15 16:23:16

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: agm092003200).

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 agm092003200
data_agm092003200
_cell_length_a     3.54849
_cell_length_b     3.54849
_cell_length_c     13.83144
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       174.16213
_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
  Gd1 Gd 0.00000 0.00000 0.18136 1.00000
  Gd2 Gd 0.00000 0.00000 0.81864 1.00000
  Ho1 Ho 0.50000 0.50000 0.36588 1.00000
  Ho2 Ho 0.50000 0.50000 0.63412 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
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