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Sm4Y5

Alexandria ALEX

Alex-ID: agm003292012 · Space group: I4/mmm (#139)

Basic Information

Formula
Sm4Y5
Alex-ID
agm003292012
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
295.73
ų
Cell a
5.0770
Å
Cell b
8.0455
Å
Cell c
8.0455
Å
α angle
84.23
°
β angle
71.55
°
γ angle
71.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Y5
Sm
4.00 · 44.4%
Y
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
0.0189
eV/atom
Corrected total energy
-51.0395
eV
Raw total energy
-51.0395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3892
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_52_spg139

Decomposition

Sm2Y SmY2

Computed at

2022-01-17 02:12:24.470526

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: agm003292012).

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 agm003292012
data_agm003292012
_cell_length_a     5.07703
_cell_length_b     8.04551
_cell_length_c     8.04551
_cell_angle_alpha  84.22854
_cell_angle_beta   71.55181
_cell_angle_gamma  71.55181
_cell_volume       295.72811
_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 0.33325 0.66653 0.66677 1.00000
  Sm2 Sm 0.33325 0.00011 0.33320 1.00000
  Sm3 Sm 0.66675 0.66680 0.99989 1.00000
  Sm4 Sm 0.66675 0.33323 0.33347 1.00000
  Y1 Y 1.00000 0.99976 0.00024 1.00000
  Y2 Y 0.00000 0.33357 0.66643 1.00000
  Y3 Y 0.00000 0.66667 0.33333 1.00000
  Y4 Y 0.33315 0.33353 0.00020 1.00000
  Y5 Y 0.66685 0.99980 0.66647 1.00000
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