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PrAl2Rh3

Alexandria ALEX

Alex-ID: agm034224701 · Space group: Cmmm (#65)

Basic Information

Formula
PrAl2Rh3
Alex-ID
agm034224701
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
106.13
ų
Cell a
5.3945
Å
Cell b
5.3945
Å
Cell c
4.2271
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrAl2Rh3
Pr
1.00 · 16.7%
Al
2.00 · 33.3%
Rh
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1720
eV/atom
Formation energy
-0.7712
eV/atom
Corrected total energy
-38.9568
eV
Raw total energy
-38.9568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
3.3648
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_407_spg38

Decomposition

AlRh PrRh

Computed at

2024-09-13 13:54:32.940062

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: agm034224701).

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 agm034224701
data_agm034224701
_cell_length_a     5.39447
_cell_length_b     5.39447
_cell_length_c     4.22707
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.37286
_cell_volume       106.12670
_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 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.19132 0.80868 0.00000 1.00000
  Rh2 Rh 0.80868 0.19132 0.00000 1.00000
  Rh3 Rh 0.00000 0.00000 0.50000 1.00000
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