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Pr2Sm12Y5

Alexandria ALEX

Alex-ID: agm005654879 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Sm12Y5
Alex-ID
agm005654879
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
646.27
ų
Cell a
11.7118
Å
Cell b
8.7742
Å
Cell c
9.4393
Å
α angle
70.57
°
β angle
90.00
°
γ angle
131.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sm12Y5
Pr
2.00 · 10.5%
Sm
12.00 · 63.2%
Y
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1183
eV/atom
Formation energy
0.1132
eV/atom
Corrected total energy
-96.4143
eV
Raw total energy
-96.4143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.6339
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_218_spg12

Decomposition

Sm2Y PrSmY4 PrSm4

Computed at

2023-06-26 15:45:33.237155

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: agm005654879).

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 agm005654879
data_agm005654879
_cell_length_a     11.71181
_cell_length_b     8.77425
_cell_length_c     9.43926
_cell_angle_alpha  70.56745
_cell_angle_beta   90.00000
_cell_angle_gamma  131.86646
_cell_volume       646.26675
_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 0.72918 0.00000 0.00000 1.00000
  Pr2 Pr 0.27082 0.00000 0.00000 1.00000
  Sm1 Sm 0.11964 0.23929 0.05781 1.00000
  Sm2 Sm 0.05159 0.61096 0.80316 1.00000
  Sm3 Sm 0.55937 0.61096 0.80316 1.00000
  Sm4 Sm 0.17166 0.78426 0.41885 1.00000
  Sm5 Sm 0.61259 0.78426 0.41885 1.00000
  Sm6 Sm 0.42301 0.84601 0.77897 1.00000
  Sm7 Sm 0.57699 0.15399 0.22103 1.00000
  Sm8 Sm 0.82834 0.21574 0.58115 1.00000
  Sm9 Sm 0.38741 0.21574 0.58115 1.00000
  Sm10 Sm 0.94841 0.38904 0.19684 1.00000
  Sm11 Sm 0.44063 0.38904 0.19684 1.00000
  Sm12 Sm 0.88036 0.76071 0.94219 1.00000
  Y1 Y 0.19531 0.39062 0.66320 1.00000
  Y2 Y 0.31148 0.62295 0.23194 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Y4 Y 0.68852 0.37705 0.76806 1.00000
  Y5 Y 0.80469 0.60938 0.33680 1.00000
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