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Y2PdRh3

Alexandria ALEX

Alex-ID: agm034320491 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Y2PdRh3
Alex-ID
agm034320491
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
219.81
ų
Cell a
5.3667
Å
Cell b
5.3667
Å
Cell c
8.8128
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2PdRh3
Y
4.00 · 33.3%
Pd
2.00 · 16.7%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0928
eV/atom
Formation energy
-0.6851
eV/atom
Corrected total energy
-88.5678
eV
Raw total energy
-88.5678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0961
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2240_spg63

Decomposition

Y3Pd5 YRh2 YPd3

Computed at

2025-04-14 14:20:18

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: agm034320491).

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 agm034320491
data_agm034320491
_cell_length_a     5.36667
_cell_length_b     5.36667
_cell_length_c     8.81280
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       219.81337
_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 0.66667 0.33333 0.43244 1.00000
  Y2 Y 0.33333 0.66667 0.56756 1.00000
  Y3 Y 0.33333 0.66667 0.93244 1.00000
  Y4 Y 0.66667 0.33333 0.06756 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.16914 0.33827 0.25000 1.00000
  Rh2 Rh 0.33827 0.16914 0.75000 1.00000
  Rh3 Rh 0.83086 0.66173 0.75000 1.00000
  Rh4 Rh 0.16914 0.83086 0.25000 1.00000
  Rh5 Rh 0.83086 0.16914 0.75000 1.00000
  Rh6 Rh 0.66173 0.83086 0.25000 1.00000
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