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PrSm5Rh3

Alexandria ALEX

Alex-ID: agm072248337 · Space group: P6/mmm (#191)

Basic Information

Formula
PrSm5Rh3
Alex-ID
agm072248337
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
251.05
ų
Cell a
6.0566
Å
Cell b
6.0566
Å
Cell c
7.9025
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm5Rh3
Pr
1.00 · 11.1%
Sm
5.00 · 55.6%
Rh
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1578
eV/atom
Formation energy
-0.4199
eV/atom
Corrected total energy
-54.2347
eV
Raw total energy
-54.2347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3992
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1256_spg191

Decomposition

Pr3Rh Sm7Rh3 Sm5Rh3

Computed at

2024-09-24 18:26:30.420787

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: agm072248337).

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 agm072248337
data_agm072248337
_cell_length_a     6.05665
_cell_length_b     6.05665
_cell_length_c     7.90250
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       251.04987
_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
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Sm2 Sm 0.66667 0.33333 0.77939 1.00000
  Sm3 Sm 0.33333 0.66667 0.22061 1.00000
  Sm4 Sm 0.33333 0.66667 0.77939 1.00000
  Sm5 Sm 0.66667 0.33333 0.22061 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.50000 1.00000
  Rh3 Rh 0.00000 0.50000 0.50000 1.00000
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