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Sm7Y5

Alexandria ALEX

Alex-ID: agm003293158 · Space group: C2/m (#12)

Basic Information

Formula
Sm7Y5
Alex-ID
agm003293158
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
405.17
ų
Cell a
5.7986
Å
Cell b
5.6548
Å
Cell c
14.7942
Å
α angle
101.46
°
β angle
90.00
°
γ angle
120.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm7Y5
Sm
7.00 · 58.3%
Y
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1824
eV/atom
Formation energy
0.1774
eV/atom
Corrected total energy
-63.2511
eV
Raw total energy
-63.2511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
20.4448
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_93_spg166

Decomposition

Sm2Y SmY2

Computed at

2022-01-17 05:43:12.156208

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: agm003293158).

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 agm003293158
data_agm003293158
_cell_length_a     5.79858
_cell_length_b     5.65480
_cell_length_c     14.79416
_cell_angle_alpha  101.46417
_cell_angle_beta   90.00000
_cell_angle_gamma  120.84473
_cell_volume       405.17194
_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
  Sm1 Sm 0.23853 0.47705 0.67192 1.00000
  Sm2 Sm 0.76147 0.52295 0.32808 1.00000
  Sm3 Sm 0.04289 0.08578 0.21256 1.00000
  Sm4 Sm 0.95711 0.91422 0.78744 1.00000
  Sm5 Sm 0.68343 0.36687 0.08385 1.00000
  Sm6 Sm 0.50000 0.00000 0.50000 1.00000
  Sm7 Sm 0.31657 0.63313 0.91615 1.00000
  Y1 Y 0.14279 0.28558 0.43957 1.00000
  Y2 Y 0.85721 0.71442 0.56043 1.00000
  Y3 Y 0.37783 0.75567 0.19952 1.00000
  Y4 Y 0.62217 0.24433 0.80048 1.00000
  Y5 Y 0.00000 0.00000 0.00000 1.00000
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