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Dy6Pd2Rh

Alexandria ALEX

Alex-ID: agm005806897 · Space group: Immm (#71)

Basic Information

Formula
Dy6Pd2Rh
Alex-ID
agm005806897
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
447.95
ų
Cell a
8.3492
Å
Cell b
8.3492
Å
Cell c
8.3492
Å
α angle
109.22
°
β angle
110.33
°
γ angle
108.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Pd2Rh
Dy
12.00 · 66.7%
Pd
4.00 · 22.2%
Rh
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0600
eV/atom
Formation energy
-0.5879
eV/atom
Corrected total energy
-101.3009
eV
Raw total energy
-101.3009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
15.9550
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_160_spg71

Decomposition

Dy3Rh Dy3Pd DyPd

Computed at

2023-07-09 07:41:51.634985

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: agm005806897).

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 agm005806897
data_agm005806897
_cell_length_a     8.34919
_cell_length_b     8.34919
_cell_length_c     8.34919
_cell_angle_alpha  109.21901
_cell_angle_beta   110.33167
_cell_angle_gamma  108.86661
_cell_volume       447.95448
_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
  Dy1 Dy 0.57003 0.74222 0.82781 1.00000
  Dy2 Dy 0.42997 0.25778 0.17219 1.00000
  Dy3 Dy 0.08559 0.25778 0.82781 1.00000
  Dy4 Dy 0.91441 0.74222 0.17219 1.00000
  Dy5 Dy 0.81477 0.73869 0.55346 1.00000
  Dy6 Dy 0.18523 0.26131 0.44654 1.00000
  Dy7 Dy 0.18523 0.73869 0.92392 1.00000
  Dy8 Dy 0.81477 0.26131 0.07608 1.00000
  Dy9 Dy 0.70407 0.37364 0.66957 1.00000
  Dy10 Dy 0.29593 0.62636 0.33043 1.00000
  Dy11 Dy 0.29593 0.96551 0.66957 1.00000
  Dy12 Dy 0.70407 0.03449 0.33043 1.00000
  Pd1 Pd 0.50000 0.36617 0.86617 1.00000
  Pd2 Pd 0.50000 0.63383 0.13383 1.00000
  Pd3 Pd 0.65868 0.00000 0.65868 1.00000
  Pd4 Pd 0.34132 1.00000 0.34132 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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