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Pr3Sm4Y5

Alexandria ALEX

Alex-ID: agm005694230 · Space group: P-1 (#2)

Basic Information

Formula
Pr3Sm4Y5
Alex-ID
agm005694230
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
404.19
ų
Cell a
7.2500
Å
Cell b
8.8791
Å
Cell c
9.5759
Å
α angle
90.09
°
β angle
40.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Sm4Y5
Pr
3.00 · 25.0%
Sm
4.00 · 33.3%
Y
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
0.0171
eV/atom
Corrected total energy
-65.3556
eV
Raw total energy
-65.3556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
16.8528
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_119_spg2

Decomposition

PrSmY4 PrSm4 PrY2

Computed at

2023-06-29 13:48:23.055723

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: agm005694230).

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 agm005694230
data_agm005694230
_cell_length_a     7.25005
_cell_length_b     8.87910
_cell_length_c     9.57589
_cell_angle_alpha  90.09028
_cell_angle_beta   40.97144
_cell_angle_gamma  89.99877
_cell_volume       404.18596
_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 0.41706 0.83271 0.33341 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Pr3 Pr 0.58295 0.16729 0.66659 1.00000
  Sm1 Sm 0.08316 0.16760 0.66796 1.00000
  Sm2 Sm 0.16823 0.83318 0.83200 1.00000
  Sm3 Sm 0.83177 0.16682 0.16800 1.00000
  Sm4 Sm 0.91684 0.83240 0.33204 1.00000
  Y1 Y 0.66612 0.83194 0.83370 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Y3 Y 0.24890 0.50018 0.00098 1.00000
  Y4 Y 0.75110 0.49982 0.99902 1.00000
  Y5 Y 0.33388 0.16806 0.16630 1.00000
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