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Pr2CdRh2

Alexandria ALEX

Alex-ID: agm040351886 · Space group: Cmmm (#65)

Basic Information

Formula
Pr2CdRh2
Alex-ID
agm040351886
Elements
3
Sites
5
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
121.54
ų
Cell a
7.6366
Å
Cell b
7.6366
Å
Cell c
4.0050
Å
α angle
90.00
°
β angle
90.00
°
γ angle
148.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2CdRh2
Pr
2.00 · 40.0%
Cd
1.00 · 20.0%
Rh
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0397
eV/atom
Formation energy
-0.5579
eV/atom
Corrected total energy
-27.9840
eV
Raw total energy
-27.9840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0624
eV
DOS at Fermi level
4.9241
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_538_spg1

Decomposition

PrCdRh PrRh

Computed at

2025-04-15 02:45:30

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: agm040351886).

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 agm040351886
data_agm040351886
_cell_length_a     7.63660
_cell_length_b     7.63660
_cell_length_c     4.00501
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  148.64289
_cell_volume       121.53921
_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
  Pr1 Pr 0.36054 0.63946 0.00000 1.00000
  Pr2 Pr 0.63946 0.36054 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.81037 0.18963 0.50000 1.00000
  Rh2 Rh 0.18963 0.81037 0.50000 1.00000
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