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YAl3Pd

Alexandria ALEX

Alex-ID: agm005807089 · Space group: P2_1/m (#11)

Basic Information

Formula
YAl3Pd
Alex-ID
agm005807089
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
189.18
ų
Cell a
4.1995
Å
Cell b
6.8092
Å
Cell c
6.8524
Å
α angle
74.90
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YAl3Pd
Y
2.00 · 20.0%
Al
6.00 · 60.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
-0.6679
eV/atom
Corrected total energy
-52.4644
eV
Raw total energy
-52.4644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
4.0149
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5767_spg11

Decomposition

Y3Al7Pd2 YAl3Pd2 Y4(Al8Pd3)3

Computed at

2023-07-02 18:05:25.424209

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: agm005807089).

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 agm005807089
data_agm005807089
_cell_length_a     4.19951
_cell_length_b     6.80915
_cell_length_c     6.85244
_cell_angle_alpha  74.90310
_cell_angle_beta   89.99987
_cell_angle_gamma  89.99961
_cell_volume       189.18326
_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
  Y1 Y 0.38104 0.53055 0.23089 1.00000
  Y2 Y 0.88103 0.14421 0.57516 1.00000
  Al1 Al 0.88099 0.65690 0.50235 1.00000
  Al2 Al 0.38098 0.01787 0.30371 1.00000
  Al3 Al 0.88100 0.67738 0.88834 1.00000
  Al4 Al 0.88092 0.26501 0.04974 1.00000
  Al5 Al 0.38092 0.40978 0.75628 1.00000
  Al6 Al 0.38098 0.99741 0.91773 1.00000
  Pd1 Pd 0.38106 0.78754 0.66400 1.00000
  Pd2 Pd 0.88104 0.88724 0.14210 1.00000
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