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Pr2Al5Rh3

Alexandria ALEX

Alex-ID: agm005609251 · Space group: Ibam (#72)

Basic Information

Formula
Pr2Al5Rh3
Alex-ID
agm005609251
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
379.41
ų
Cell a
5.7864
Å
Cell b
8.6936
Å
Cell c
8.6936
Å
α angle
72.19
°
β angle
70.56
°
γ angle
70.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Al5Rh3
Pr
4.00 · 20.0%
Al
10.00 · 50.0%
Rh
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0315
eV/atom
Formation energy
-0.8095
eV/atom
Corrected total energy
-116.8892
eV
Raw total energy
-116.8892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
11.8456
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_1_spg72

Decomposition

PrAlRh Pr2(Al3Rh)3 AlRh

Computed at

2023-06-13 19:30:03.109376

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: agm005609251).

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 agm005609251
data_agm005609251
_cell_length_a     5.78638
_cell_length_b     8.69361
_cell_length_c     8.69361
_cell_angle_alpha  72.18650
_cell_angle_beta   70.56148
_cell_angle_gamma  70.56148
_cell_volume       379.41141
_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 0.14143 0.58285 0.13430 1.00000
  Pr2 Pr 0.64143 0.13430 0.58285 1.00000
  Pr3 Pr 0.85857 0.41715 0.86570 1.00000
  Pr4 Pr 0.35857 0.86570 0.41715 1.00000
  Al1 Al 0.41267 0.25690 0.91775 1.00000
  Al2 Al 0.91267 0.91775 0.25690 1.00000
  Al3 Al 0.58733 0.74310 0.08225 1.00000
  Al4 Al 0.08733 0.08225 0.74310 1.00000
  Al5 Al 0.45675 0.79325 0.79325 1.00000
  Al6 Al 0.54325 0.20675 0.20675 1.00000
  Al7 Al 0.75000 0.50000 0.50000 1.00000
  Al8 Al 0.25000 0.50000 0.50000 1.00000
  Al9 Al 0.04325 0.20675 0.20675 1.00000
  Al10 Al 0.95675 0.79325 0.79325 1.00000
  Rh1 Rh 0.35443 0.55174 0.73940 1.00000
  Rh2 Rh 0.85443 0.73940 0.55174 1.00000
  Rh3 Rh 0.64557 0.44826 0.26060 1.00000
  Rh4 Rh 0.14557 0.26060 0.44826 1.00000
  Rh5 Rh 0.25000 0.00000 0.00000 1.00000
  Rh6 Rh 0.75000 0.00000 0.00000 1.00000
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