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YGa3PdRh

Alexandria ALEX

Alex-ID: agm005044201 · Space group: Cmcm (#63)

Basic Information

Formula
YGa3PdRh
Alex-ID
agm005044201
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
239.74
ų
Cell a
5.2808
Å
Cell b
8.2718
Å
Cell c
6.8723
Å
α angle
127.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YGa3PdRh
Y
2.00 · 16.7%
Ga
6.00 · 50.0%
Pd
2.00 · 16.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2660
eV/atom
Formation energy
-0.5133
eV/atom
Corrected total energy
-62.3503
eV
Raw total energy
-62.3503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
5.1903
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_384_spg63

Decomposition

YGa2Pd3 Y2Ga5Rh3 Y2(Ga3Rh)3

Computed at

2022-07-05 19:17:48.694943

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: agm005044201).

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 agm005044201
data_agm005044201
_cell_length_a     5.28081
_cell_length_b     8.27181
_cell_length_c     6.87225
_cell_angle_alpha  127.00088
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       239.74190
_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 0.75000 0.30480 0.60959 1.00000
  Y2 Y 0.25000 0.69520 0.39041 1.00000
  Ga1 Ga 0.25000 0.17106 0.34212 1.00000
  Ga2 Ga 0.00000 0.25035 1.00000 1.00000
  Ga3 Ga 0.50000 0.74965 0.00000 1.00000
  Ga4 Ga 0.50000 0.25035 1.00000 1.00000
  Ga5 Ga 0.00000 0.74965 0.00000 1.00000
  Ga6 Ga 0.75000 0.82894 0.65788 1.00000
  Pd1 Pd 0.25000 0.41530 0.83061 1.00000
  Pd2 Pd 0.75000 0.58470 0.16939 1.00000
  Rh1 Rh 0.25000 0.93476 0.86952 1.00000
  Rh2 Rh 0.75000 0.06524 0.13048 1.00000
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