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CePrRh2

Alexandria ALEX

Alex-ID: agm005690098 · Space group: P2/c (#13)

Basic Information

Formula
CePrRh2
Alex-ID
agm005690098
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
362.27
ų
Cell a
5.6993
Å
Cell b
5.7380
Å
Cell c
11.3877
Å
α angle
90.00
°
β angle
103.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePrRh2
Ce
4.00 · 25.0%
Pr
4.00 · 25.0%
Rh
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0429
eV/atom
Formation energy
-0.7041
eV/atom
Corrected total energy
-112.9476
eV
Raw total energy
-112.9476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
16.6371
Total magnetisation
0.9184
μB

Additional Information

Prototype ID

ABC2_7718_spg13

Decomposition

CePrRh2

Computed at

2023-07-13 09:49:44.627623

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: agm005690098).

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 agm005690098
data_agm005690098
_cell_length_a     5.69929
_cell_length_b     5.73796
_cell_length_c     11.38771
_cell_angle_alpha  90.00000
_cell_angle_beta   103.39643
_cell_angle_gamma  90.00000
_cell_volume       362.27113
_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 0.55599 0.87176 0.36363 1.00000
  Ce2 Ce 0.44401 0.12824 0.63637 1.00000
  Ce3 Ce 0.94401 0.87176 0.13637 1.00000
  Ce4 Ce 0.05599 0.12824 0.86363 1.00000
  Pr1 Pr 0.94843 0.62906 0.64247 1.00000
  Pr2 Pr 0.05157 0.37094 0.35753 1.00000
  Pr3 Pr 0.55157 0.62906 0.85753 1.00000
  Pr4 Pr 0.44843 0.37094 0.14247 1.00000
  Rh1 Rh 0.92150 0.35031 0.08339 1.00000
  Rh2 Rh 0.07850 0.64969 0.91661 1.00000
  Rh3 Rh 0.57850 0.35031 0.41661 1.00000
  Rh4 Rh 0.42150 0.64969 0.58339 1.00000
  Rh5 Rh 0.56393 0.12647 0.89849 1.00000
  Rh6 Rh 0.43607 0.87353 0.10151 1.00000
  Rh7 Rh 0.93607 0.12647 0.60151 1.00000
  Rh8 Rh 0.06393 0.87353 0.39849 1.00000
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