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Y6Pd2Rh

Alexandria ALEX

Alex-ID: agm005697732 · Space group: Immm (#71)

Basic Information

Formula
Y6Pd2Rh
Alex-ID
agm005697732
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
454.55
ų
Cell a
8.3899
Å
Cell b
8.3899
Å
Cell c
8.3899
Å
α angle
109.12
°
β angle
110.32
°
γ angle
108.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Pd2Rh
Y
12.00 · 66.7%
Pd
4.00 · 22.2%
Rh
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0583
eV/atom
Formation energy
-0.5796
eV/atom
Corrected total energy
-123.4645
eV
Raw total energy
-123.4645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
16.5618
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Y3Rh Y3Pd YPd

Computed at

2023-07-10 15:12:07.398216

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: agm005697732).

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 agm005697732
data_agm005697732
_cell_length_a     8.38994
_cell_length_b     8.38994
_cell_length_c     8.38994
_cell_angle_alpha  109.11921
_cell_angle_beta   110.32135
_cell_angle_gamma  108.97649
_cell_volume       454.55044
_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 0.43191 0.25931 0.17260 1.00000
  Y2 Y 0.56809 0.74069 0.82740 1.00000
  Y3 Y 0.91329 0.74069 0.17260 1.00000
  Y4 Y 0.08671 0.25931 0.82740 1.00000
  Y5 Y 0.18509 0.73991 0.92499 1.00000
  Y6 Y 0.81491 0.26009 0.07501 1.00000
  Y7 Y 0.81491 0.73991 0.55482 1.00000
  Y8 Y 0.18509 0.26009 0.44518 1.00000
  Y9 Y 0.29622 0.96544 0.66922 1.00000
  Y10 Y 0.70378 0.03456 0.33078 1.00000
  Y11 Y 0.70378 0.37300 0.66922 1.00000
  Y12 Y 0.29622 0.62700 0.33078 1.00000
  Pd1 Pd 0.50000 0.36703 0.86703 1.00000
  Pd2 Pd 0.50000 0.63297 0.13297 1.00000
  Pd3 Pd 0.34137 0.00000 0.34137 1.00000
  Pd4 Pd 0.65863 1.00000 0.65863 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
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