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Ce2DyPdRh5

Alexandria ALEX

Alex-ID: agm005176987 · Space group: I4/mcm (#140)

Basic Information

Formula
Ce2DyPdRh5
Alex-ID
agm005176987
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
358.18
ų
Cell a
8.0775
Å
Cell b
8.0775
Å
Cell c
7.9221
Å
α angle
120.65
°
β angle
120.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2DyPdRh5
Ce
4.00 · 22.2%
Dy
2.00 · 11.1%
Pd
2.00 · 11.1%
Rh
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3604
eV/atom
Formation energy
-0.3992
eV/atom
Corrected total energy
-124.0291
eV
Raw total energy
-124.0291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3743
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

CeRh2 DyRh2 CeDyPd6 DyRh

Computed at

2023-01-19 13:54:13.546232

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: agm005176987).

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 agm005176987
data_agm005176987
_cell_length_a     8.07750
_cell_length_b     8.07750
_cell_length_c     7.92215
_cell_angle_alpha  120.65084
_cell_angle_beta   120.65084
_cell_angle_gamma  90.00000
_cell_volume       358.18443
_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
  Ce1 Ce 0.13829 0.36171 0.00000 1.00000
  Ce2 Ce 0.63829 0.13829 1.00000 1.00000
  Ce3 Ce 0.36171 0.86171 0.00000 1.00000
  Ce4 Ce 0.86171 0.63829 0.00000 1.00000
  Dy1 Dy 0.25000 0.25000 0.50000 1.00000
  Dy2 Dy 0.75000 0.75000 0.50000 1.00000
  Pd1 Pd 0.25000 0.75000 0.50000 1.00000
  Pd2 Pd 0.75000 0.25000 0.50000 1.00000
  Rh1 Rh 0.93561 0.43561 0.27315 1.00000
  Rh2 Rh 0.66246 0.16246 0.72685 1.00000
  Rh3 Rh 0.06439 0.56439 0.72685 1.00000
  Rh4 Rh 0.16246 0.06439 0.72685 1.00000
  Rh5 Rh 0.56439 0.66246 0.72685 1.00000
  Rh6 Rh 0.83754 0.93561 0.27315 1.00000
  Rh7 Rh 0.43561 0.33754 0.27315 1.00000
  Rh8 Rh 0.33754 0.83754 0.27315 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.00000 0.00000 0.00000 1.00000
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