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Pr2SbRh2

Alexandria ALEX

Alex-ID: agm005918367 · Space group: Immm (#71)

Basic Information

Formula
Pr2SbRh2
Alex-ID
agm005918367
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
115.98
ų
Cell a
4.5217
Å
Cell b
5.7110
Å
Cell c
5.7110
Å
α angle
62.54
°
β angle
66.68
°
γ angle
66.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2SbRh2
Pr
2.00 · 40.0%
Sb
1.00 · 20.0%
Rh
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0276
eV/atom
Formation energy
-0.8316
eV/atom
Corrected total energy
-32.5513
eV
Raw total energy
-32.5513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9992
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2_spg71

Decomposition

PrSb PrRh2

Computed at

2023-08-04 06:30:13.456132

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: agm005918367).

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 agm005918367
data_agm005918367
_cell_length_a     4.52167
_cell_length_b     5.71100
_cell_length_c     5.71100
_cell_angle_alpha  62.54428
_cell_angle_beta   66.67950
_cell_angle_gamma  66.67950
_cell_volume       115.98262
_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 0.79613 0.70387 0.70387 1.00000
  Pr2 Pr 0.20387 0.29613 0.29613 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.27075 0.72925 1.00000
  Rh2 Rh 0.50000 0.72925 0.27075 1.00000
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