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PrAl5Rh2

Alexandria ALEX

Alex-ID: agm002249244 · Space group: Immm (#71)

Basic Information

Formula
PrAl5Rh2
Alex-ID
agm002249244
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
146.50
ų
Cell a
4.0918
Å
Cell b
6.4637
Å
Cell c
6.4637
Å
α angle
68.00
°
β angle
71.55
°
γ angle
71.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrAl5Rh2
Pr
1.00 · 12.5%
Rh
2.00 · 25.0%
Al
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0827
eV/atom
Formation energy
-0.7583
eV/atom
Corrected total energy
-44.2808
eV
Raw total energy
-44.2808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1052
eV
DOS at Fermi level
3.6748
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_53_spg71

Decomposition

Pr2(Al3Rh)3 AlRh

Computed at

2018-09-16 17:40:47

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: agm002249244).

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 agm002249244
data_agm002249244
_cell_length_a     4.09184
_cell_length_b     6.46371
_cell_length_c     6.46371
_cell_angle_alpha  68.00397
_cell_angle_beta   71.54717
_cell_angle_gamma  71.54717
_cell_volume       146.50283
_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 0.00000 0.00000 1.00000
  Rh1 Rh 0.76118 0.73882 0.73882 1.00000
  Rh2 Rh 0.23882 0.26118 0.26118 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.65587 0.53394 0.15431 1.00000
  Al3 Al 0.34413 0.46606 0.84569 1.00000
  Al4 Al 0.34413 0.84569 0.46606 1.00000
  Al5 Al 0.65587 0.15431 0.53394 1.00000
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