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Ce2PdRh3

Alexandria ALEX

Alex-ID: agm034406476 · Space group: R-3m (#166)

Basic Information

Formula
Ce2PdRh3
Alex-ID
agm034406476
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
110.11
ų
Cell a
5.3499
Å
Cell b
5.3499
Å
Cell c
5.3499
Å
α angle
60.75
°
β angle
60.75
°
γ angle
60.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PdRh3
Ce
2.00 · 33.3%
Pd
1.00 · 16.7%
Rh
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0530
eV/atom
Formation energy
-0.7016
eV/atom
Corrected total energy
-43.3247
eV
Raw total energy
-43.3247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1364
Total magnetisation
0.7446
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Ce2Pd5Rh CeRh2 CeRh

Computed at

2025-04-13 17:18:42

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: agm034406476).

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 agm034406476
data_agm034406476
_cell_length_a     5.34985
_cell_length_b     5.34985
_cell_length_c     5.34985
_cell_angle_alpha  60.75455
_cell_angle_beta   60.75455
_cell_angle_gamma  60.75455
_cell_volume       110.11380
_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 0.37697 0.37697 0.37697 1.00000
  Ce2 Ce 0.62303 0.62303 0.62303 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
  Rh3 Rh 0.50000 0.00000 0.00000 1.00000
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