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CePuRh

Alexandria ALEX

Alex-ID: agm005685265 · Space group: Cmcm (#63)

Basic Information

Formula
CePuRh
Alex-ID
agm005685265
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
128.85
ų
Cell a
3.4990
Å
Cell b
5.4779
Å
Cell c
6.9468
Å
α angle
90.00
°
β angle
104.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePuRh
Ce
2.00 · 33.3%
Pu
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1355
eV/atom
Formation energy
-0.3898
eV/atom
Corrected total energy
-57.5730
eV
Raw total energy
-57.5730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
14.8067
Total magnetisation
11.4735
μB

Additional Information

Prototype ID

ABC_284_spg63

Decomposition

Pu CeRh

Computed at

2023-06-18 10:39:05.196223

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: agm005685265).

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 agm005685265
data_agm005685265
_cell_length_a     3.49904
_cell_length_b     5.47788
_cell_length_c     6.94683
_cell_angle_alpha  89.99997
_cell_angle_beta   104.60952
_cell_angle_gamma  90.00001
_cell_volume       128.84697
_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 0.93511 0.25000 0.86855 1.00000
  Ce2 Ce 0.06489 0.75000 0.13145 1.00000
  Pu1 Pu 0.26160 0.25000 0.52472 1.00000
  Pu2 Pu 0.73840 0.75000 0.47528 1.00000
  Rh1 Rh 0.60061 0.25000 0.20088 1.00000
  Rh2 Rh 0.39939 0.75000 0.79912 1.00000
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