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Pr3Sm8Y3

Alexandria ALEX

Alex-ID: agm005690217 · Space group: Immm (#71)

Basic Information

Formula
Pr3Sm8Y3
Alex-ID
agm005690217
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
483.28
ų
Cell a
5.7594
Å
Cell b
9.8377
Å
Cell c
9.8377
Å
α angle
101.80
°
β angle
72.98
°
γ angle
72.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Sm8Y3
Pr
3.00 · 21.4%
Sm
8.00 · 57.1%
Y
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1081
eV/atom
Formation energy
0.1024
eV/atom
Corrected total energy
-70.0958
eV
Raw total energy
-70.0958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
21.3017
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

PrSmY4 PrSm4 PrY2

Computed at

2023-06-29 11:42:00.369250

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: agm005690217).

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 agm005690217
data_agm005690217
_cell_length_a     5.75941
_cell_length_b     9.83765
_cell_length_c     9.83765
_cell_angle_alpha  101.79960
_cell_angle_beta   72.97900
_cell_angle_gamma  72.97901
_cell_volume       483.28444
_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 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.81779 0.18221 1.00000
  Pr3 Pr 1.00000 0.18221 0.81779 1.00000
  Sm1 Sm 0.65992 0.11859 0.56158 1.00000
  Sm2 Sm 0.34008 0.88141 0.43842 1.00000
  Sm3 Sm 0.65992 0.56158 0.11859 1.00000
  Sm4 Sm 0.34008 0.43842 0.88141 1.00000
  Sm5 Sm 0.83965 0.76312 0.55758 1.00000
  Sm6 Sm 0.16035 0.23688 0.44242 1.00000
  Sm7 Sm 0.83965 0.55758 0.76312 1.00000
  Sm8 Sm 0.16035 0.44242 0.23688 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.79915 0.20085 0.20085 1.00000
  Y3 Y 0.20085 0.79915 0.79915 1.00000
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