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Pr2Sm5Y4

Alexandria ALEX

Alex-ID: agm005640198 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Sm5Y4
Alex-ID
agm005640198
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
378.22
ų
Cell a
9.0537
Å
Cell b
9.0539
Å
Cell c
6.7988
Å
α angle
78.95
°
β angle
78.95
°
γ angle
43.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sm5Y4
Pr
2.00 · 18.2%
Sm
5.00 · 45.5%
Y
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1627
eV/atom
Formation energy
0.1557
eV/atom
Corrected total energy
-57.3245
eV
Raw total energy
-57.3245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.8543
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_184_spg12

Decomposition

PrSmY4 PrSm4

Computed at

2023-06-22 19:38:24.561002

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: agm005640198).

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 agm005640198
data_agm005640198
_cell_length_a     9.05373
_cell_length_b     9.05390
_cell_length_c     6.79875
_cell_angle_alpha  78.95440
_cell_angle_beta   78.95435
_cell_angle_gamma  43.91806
_cell_volume       378.22430
_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 0.19775 0.19775 0.69981 1.00000
  Pr2 Pr 0.80225 0.80225 0.30019 1.00000
  Sm1 Sm 0.64699 0.17958 0.90679 1.00000
  Sm2 Sm 0.35301 0.82042 0.09321 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.17959 0.64700 0.90679 1.00000
  Sm5 Sm 0.82041 0.35300 0.09321 1.00000
  Y1 Y 0.40912 0.40914 0.41381 1.00000
  Y2 Y 0.59088 0.59086 0.58619 1.00000
  Y3 Y 0.75793 0.75792 0.80979 1.00000
  Y4 Y 0.24207 0.24208 0.19021 1.00000
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