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Ce3CdRh

Alexandria ALEX

Alex-ID: agm005863166 · Space group: Fmmm (#69)

Alexandria Database API

Basic Information

Formula
Ce3CdRh
Alex-ID
agm005863166
Elements
3
Sites
20
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
501.40
ų
Cell a
6.4633
Å
Cell b
9.1645
Å
Cell c
9.1645
Å
α angle
67.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3CdRh
Ce
12.00 · 60.0%
Cd
4.00 · 20.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0904
eV/atom
Formation energy
-0.2996
eV/atom
Corrected total energy
-110.2993
eV
Raw total energy
-110.2993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
48.0132
Total magnetisation
6.1943
μB

Additional Information

Prototype ID

ABC3_6383_spg69

Decomposition

Ce2Cd3 Ce CeRh

Computed at

2023-07-05 17:45:32.248758

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: agm005863166).

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 agm005863166
data_agm005863166
_cell_length_a     6.46328
_cell_length_b     9.16446
_cell_length_c     9.16446
_cell_angle_alpha  67.46869
_cell_angle_beta   90.00014
_cell_angle_gamma  90.00015
_cell_volume       501.39890
_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 0.52839 0.34240 0.84131 1.00000
  Ce2 Ce 0.97161 0.15869 0.65760 1.00000
  Ce3 Ce 0.47161 0.65760 0.15869 1.00000
  Ce4 Ce 0.02839 0.84131 0.34240 1.00000
  Ce5 Ce 0.02838 0.65760 0.15869 1.00000
  Ce6 Ce 0.47162 0.84131 0.34240 1.00000
  Ce7 Ce 0.97162 0.34240 0.84131 1.00000
  Ce8 Ce 0.52838 0.15869 0.65760 1.00000
  Ce9 Ce 0.49999 0.24810 0.24810 1.00000
  Ce10 Ce 0.00001 0.75190 0.75190 1.00000
  Ce11 Ce 0.50001 0.75190 0.75190 1.00000
  Ce12 Ce 0.99999 0.24810 0.24810 1.00000
  Cd1 Cd 0.25000 0.01215 0.98785 1.00000
  Cd2 Cd 0.75000 0.98785 0.01215 1.00000
  Cd3 Cd 0.25000 0.48780 0.51220 1.00000
  Cd4 Cd 0.75000 0.51220 0.48780 1.00000
  Rh1 Rh 0.75000 0.51210 0.01385 1.00000
  Rh2 Rh 0.75000 0.98615 0.48790 1.00000
  Rh3 Rh 0.25000 0.48790 0.98615 1.00000
  Rh4 Rh 0.25000 0.01385 0.51210 1.00000
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