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CePrSm2Y5

Alexandria ALEX

Alex-ID: agm005176161 · Space group: I4/mcm (#140)

Basic Information

Formula
CePrSm2Y5
Alex-ID
agm005176161
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
598.03
ų
Cell a
8.7020
Å
Cell b
8.7020
Å
Cell c
10.0116
Å
α angle
115.76
°
β angle
115.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePrSm2Y5
Ce
2.00 · 11.1%
Pr
2.00 · 11.1%
Sm
4.00 · 22.2%
Y
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2862
eV/atom
Formation energy
0.2786
eV/atom
Corrected total energy
-99.9449
eV
Raw total energy
-99.9449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
27.8526
Total magnetisation
2.2559
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Pr(SmY3)2 PrSmY4 Sm2Y Ce

Computed at

2023-01-19 16:32:23.007775

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: agm005176161).

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 agm005176161
data_agm005176161
_cell_length_a     8.70196
_cell_length_b     8.70196
_cell_length_c     10.01156
_cell_angle_alpha  115.75954
_cell_angle_beta   115.75954
_cell_angle_gamma  90.00000
_cell_volume       598.02527
_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
  Ce1 Ce 0.25000 0.25000 0.50000 1.00000
  Ce2 Ce 0.75000 0.75000 0.50000 1.00000
  Pr1 Pr 0.25000 0.75000 0.50000 1.00000
  Pr2 Pr 0.75000 0.25000 0.50000 1.00000
  Sm1 Sm 0.11751 0.38249 0.00000 1.00000
  Sm2 Sm 0.61751 0.11751 0.00000 1.00000
  Sm3 Sm 0.38249 0.88249 1.00000 1.00000
  Sm4 Sm 0.88249 0.61751 0.00000 1.00000
  Y1 Y 0.92867 0.42867 0.27515 1.00000
  Y2 Y 0.65352 0.15352 0.72485 1.00000
  Y3 Y 0.07133 0.57133 0.72485 1.00000
  Y4 Y 0.15352 0.07133 0.72485 1.00000
  Y5 Y 0.57133 0.65352 0.72485 1.00000
  Y6 Y 0.84648 0.92867 0.27515 1.00000
  Y7 Y 0.42867 0.34648 0.27515 1.00000
  Y8 Y 0.34648 0.84648 0.27515 1.00000
  Y9 Y 0.50000 0.50000 0.00000 1.00000
  Y10 Y 0.00000 0.00000 0.00000 1.00000
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