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Pr2(CuRh)5

Alexandria ALEX

Alex-ID: agm005657619 · Space group: Pmmm (#47)

Basic Information

Formula
Pr2(CuRh)5
Alex-ID
agm005657619
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
199.33
ų
Cell a
4.1045
Å
Cell b
5.3710
Å
Cell c
9.0420
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2(CuRh)5
Pr
2.00 · 16.7%
Cu
5.00 · 41.7%
Rh
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0428
eV/atom
Formation energy
-0.2817
eV/atom
Corrected total energy
-70.5053
eV
Raw total energy
-70.5053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
10.2520
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_54_spg47

Decomposition

PrRh3 PrRh2 Cu

Computed at

2023-06-18 22:39:31.320507

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: agm005657619).

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 agm005657619
data_agm005657619
_cell_length_a     4.10449
_cell_length_b     5.37100
_cell_length_c     9.04196
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       199.33209
_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 0.00000 0.50000 0.00000 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.50000 0.33324 1.00000
  Cu2 Cu 0.00000 0.00000 0.83673 1.00000
  Cu3 Cu 0.00000 0.00000 0.16327 1.00000
  Cu4 Cu 0.00000 0.50000 0.66676 1.00000
  Cu5 Cu 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.50000 0.75173 0.24587 1.00000
  Rh3 Rh 0.50000 0.24827 0.75413 1.00000
  Rh4 Rh 0.50000 0.24827 0.24587 1.00000
  Rh5 Rh 0.50000 0.75173 0.75413 1.00000
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