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Ce(Pr2Rh)2

Alexandria ALEX

Alex-ID: agm011265686 · Space group: C2/m (#12)

Basic Information

Formula
Ce(Pr2Rh)2
Alex-ID
agm011265686
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
198.14
ų
Cell a
6.3448
Å
Cell b
6.3448
Å
Cell c
9.0086
Å
α angle
70.14
°
β angle
70.14
°
γ angle
35.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(Pr2Rh)2
Ce
1.00 · 14.3%
Pr
4.00 · 57.1%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-0.4523
eV/atom
Corrected total energy
-42.9386
eV
Raw total energy
-42.9386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
9.4153
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_5465_spg1

Decomposition

Pr3Rh Ce CeRh

Computed at

2024-03-18 01:22:04.014269

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: agm011265686).

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 agm011265686
data_agm011265686
_cell_length_a     6.34484
_cell_length_b     6.34484
_cell_length_c     9.00857
_cell_angle_alpha  70.13998
_cell_angle_beta   70.13998
_cell_angle_gamma  35.79474
_cell_volume       198.13569
_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 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.12147 0.12147 0.57196 1.00000
  Pr2 Pr 0.87853 0.87853 0.42804 1.00000
  Pr3 Pr 0.33794 0.33794 0.80421 1.00000
  Pr4 Pr 0.66206 0.66206 0.19579 1.00000
  Rh1 Rh 0.64464 0.64464 0.82142 1.00000
  Rh2 Rh 0.35536 0.35536 0.17858 1.00000
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