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Ce3PrRh2

Alexandria ALEX

Alex-ID: agm003427140 · Space group: C2/m (#12)

Basic Information

Formula
Ce3PrRh2
Alex-ID
agm003427140
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.33
ų
Cell a
4.6169
Å
Cell b
8.5285
Å
Cell c
8.4471
Å
α angle
116.64
°
β angle
90.00
°
γ angle
105.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3PrRh2
Ce
6.00 · 50.0%
Pr
2.00 · 16.7%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0629
eV/atom
Formation energy
-0.4636
eV/atom
Corrected total energy
-80.1402
eV
Raw total energy
-80.1402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
21.2787
Total magnetisation
-0.0027
μB

Additional Information

Prototype ID

AB2C3_1056_spg12

Decomposition

Pr3Rh Ce CeRh

Computed at

2022-02-14 02:15:49.858080

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: agm003427140).

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 agm003427140
data_agm003427140
_cell_length_a     4.61688
_cell_length_b     8.52850
_cell_length_c     8.44706
_cell_angle_alpha  116.64155
_cell_angle_beta   90.00000
_cell_angle_gamma  105.70435
_cell_volume       283.33217
_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 0.29199 0.58399 0.63587 1.00000
  Ce2 Ce 0.93087 0.86174 0.56482 1.00000
  Ce3 Ce 0.62418 0.24836 0.69174 1.00000
  Ce4 Ce 0.37582 0.75164 0.30826 1.00000
  Ce5 Ce 0.06913 0.13826 0.43518 1.00000
  Ce6 Ce 0.70801 0.41601 0.36413 1.00000
  Pr1 Pr 0.89083 0.78166 0.97424 1.00000
  Pr2 Pr 0.10917 0.21834 0.02576 1.00000
  Rh1 Rh 0.47533 0.95066 0.80223 1.00000
  Rh2 Rh 0.52467 0.04934 0.19777 1.00000
  Rh3 Rh 0.76231 0.52462 0.12005 1.00000
  Rh4 Rh 0.23769 0.47538 0.87995 1.00000
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