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Ce(Sm5Y2)2

Alexandria ALEX

Alex-ID: agm005997345 · Space group: I4/m (#87)

Basic Information

Formula
Ce(Sm5Y2)2
Alex-ID
agm005997345
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
511.13
ų
Cell a
10.6681
Å
Cell b
8.7387
Å
Cell c
8.7387
Å
α angle
68.12
°
β angle
52.38
°
γ angle
52.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(Sm5Y2)2
Ce
1.00 · 6.7%
Sm
10.00 · 66.7%
Y
4.00 · 26.7%

Energy & Stability

Energy above hull
0.3375
eV/atom
Formation energy
0.3340
eV/atom
Corrected total energy
-74.0116
eV
Raw total energy
-74.0116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.8648
Total magnetisation
1.2402
μB

Additional Information

Prototype ID

AB4C10_62_spg87

Decomposition

Sm2Y Ce Sm

Computed at

2023-08-09 00:28:11.336617

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: agm005997345).

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 agm005997345
data_agm005997345
_cell_length_a     10.66812
_cell_length_b     8.73866
_cell_length_c     8.73866
_cell_angle_alpha  68.12484
_cell_angle_beta   52.38173
_cell_angle_gamma  52.38173
_cell_volume       511.13135
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.25000 0.50000 0.50000 1.00000
  Sm2 Sm 0.54187 0.32778 0.90253 1.00000
  Sm3 Sm 0.13036 0.09747 0.32778 1.00000
  Sm4 Sm 0.55561 0.90253 0.67222 1.00000
  Sm5 Sm 0.77217 0.67222 0.09747 1.00000
  Sm6 Sm 0.45813 0.67222 0.09747 1.00000
  Sm7 Sm 0.75000 0.50000 0.50000 1.00000
  Sm8 Sm 0.22783 0.32778 0.90253 1.00000
  Sm9 Sm 0.44439 0.09747 0.32778 1.00000
  Sm10 Sm 0.86964 0.90253 0.67222 1.00000
  Y1 Y 0.33063 0.73041 0.60833 1.00000
  Y2 Y 0.93896 0.39167 0.73041 1.00000
  Y3 Y 0.06104 0.60833 0.26959 1.00000
  Y4 Y 0.66937 0.26959 0.39167 1.00000
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