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CePr2Rh9

Alexandria ALEX

Alex-ID: agm005945331 · Space group: R-3m (#166)

Basic Information

Formula
CePr2Rh9
Alex-ID
agm005945331
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
217.76
ų
Cell a
5.3099
Å
Cell b
5.3099
Å
Cell c
9.4301
Å
α angle
73.65
°
β angle
73.65
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr2Rh9
Ce
1.00 · 8.3%
Pr
2.00 · 16.7%
Rh
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
-0.5086
eV/atom
Corrected total energy
-87.7685
eV
Raw total energy
-87.7685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0701
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

PrRh3 CeRh3

Computed at

2023-07-25 19:51:59.901981

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: agm005945331).

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 agm005945331
data_agm005945331
_cell_length_a     5.30993
_cell_length_b     5.30993
_cell_length_c     9.43009
_cell_angle_alpha  73.64772
_cell_angle_beta   73.64771
_cell_angle_gamma  59.99998
_cell_volume       217.75513
_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 0.86118 0.86118 0.41646 1.00000
  Pr2 Pr 0.13882 0.13882 0.58354 1.00000
  Rh1 Rh 0.66705 0.66705 0.99886 1.00000
  Rh2 Rh 0.33295 0.33295 0.00114 1.00000
  Rh3 Rh 0.50000 0.50000 0.50000 1.00000
  Rh4 Rh 0.41904 0.41904 0.24377 1.00000
  Rh5 Rh 0.91816 0.41904 0.24377 1.00000
  Rh6 Rh 0.41904 0.91816 0.24377 1.00000
  Rh7 Rh 0.58096 0.58096 0.75623 1.00000
  Rh8 Rh 0.58096 0.08184 0.75623 1.00000
  Rh9 Rh 0.08184 0.58096 0.75623 1.00000
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