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Pr5SmAl6

Alexandria ALEX

Alex-ID: agm006117225 · Space group: Immm (#71)

Basic Information

Formula
Pr5SmAl6
Alex-ID
agm006117225
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
314.98
ų
Cell a
5.2957
Å
Cell b
7.4918
Å
Cell c
9.1678
Å
α angle
65.88
°
β angle
73.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5SmAl6
Pr
5.00 · 41.7%
Al
6.00 · 50.0%
Sm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
-0.3392
eV/atom
Corrected total energy
-55.1875
eV
Raw total energy
-55.1875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0327
eV
DOS at Fermi level
3.6912
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

SmAl PrAl

Computed at

2023-08-17 08:36:38.197449

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: agm006117225).

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 agm006117225
data_agm006117225
_cell_length_a     5.29569
_cell_length_b     7.49177
_cell_length_c     9.16777
_cell_angle_alpha  65.88384
_cell_angle_beta   73.24223
_cell_angle_gamma  89.99974
_cell_volume       314.97752
_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 0.66991 0.17004 0.65992 1.00000
  Pr2 Pr 0.33556 0.33540 0.32921 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Pr4 Pr 0.66444 0.66460 0.67079 1.00000
  Pr5 Pr 0.33009 0.82996 0.34008 1.00000
  Al1 Al 0.83544 0.59007 0.32962 1.00000
  Al2 Al 0.83536 0.08032 0.32962 1.00000
  Al3 Al 0.49999 0.75968 0.99999 1.00000
  Al4 Al 0.50001 0.24032 0.00001 1.00000
  Al5 Al 0.16464 0.91968 0.67038 1.00000
  Al6 Al 0.16456 0.40993 0.67038 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
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