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CePrRh2

Alexandria ALEX

Alex-ID: agm067583014 · Space group: P2_1/m (#11)

Basic Information

Formula
CePrRh2
Alex-ID
agm067583014
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
181.63
ų
Cell a
6.0437
Å
Cell b
4.0670
Å
Cell c
7.8200
Å
α angle
90.00
°
β angle
109.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePrRh2
Ce
2.00 · 25.0%
Pr
2.00 · 25.0%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-0.7400
eV/atom
Corrected total energy
-56.7618
eV
Raw total energy
-56.7618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
7.1606
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_47_spg63

Decomposition

CePrRh2

Computed at

2025-01-25 01:57:50

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: agm067583014).

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 agm067583014
data_agm067583014
_cell_length_a     6.04369
_cell_length_b     4.06704
_cell_length_c     7.81999
_cell_angle_alpha  90.00000
_cell_angle_beta   109.10651
_cell_angle_gamma  90.00000
_cell_volume       181.62614
_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 0.26936 0.25000 0.31871 1.00000
  Ce2 Ce 0.73064 0.75000 0.68129 1.00000
  Pr1 Pr 0.71851 0.75000 0.18145 1.00000
  Pr2 Pr 0.28149 0.25000 0.81855 1.00000
  Rh1 Rh 0.81159 0.25000 0.47578 1.00000
  Rh2 Rh 0.18841 0.75000 0.52422 1.00000
  Rh3 Rh 0.18280 0.75000 0.06880 1.00000
  Rh4 Rh 0.81720 0.25000 0.93120 1.00000
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