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Sm5YIn2

Alexandria ALEX

Alex-ID: agm003480353 · Space group: Immm (#71)

Basic Information

Formula
Sm5YIn2
Alex-ID
agm003480353
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
248.40
ų
Cell a
3.6413
Å
Cell b
8.4971
Å
Cell c
8.4971
Å
α angle
79.72
°
β angle
77.63
°
γ angle
77.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5YIn2
Sm
5.00 · 62.5%
Y
1.00 · 12.5%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1106
eV/atom
Formation energy
-0.1564
eV/atom
Corrected total energy
-36.8715
eV
Raw total energy
-36.8715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
11.6748
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB2C5_250_spg71

Decomposition

Sm3In Y2In Sm

Computed at

2022-02-23 06:46:25.253548

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: agm003480353).

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 agm003480353
data_agm003480353
_cell_length_a     3.64133
_cell_length_b     8.49708
_cell_length_c     8.49708
_cell_angle_alpha  79.72354
_cell_angle_beta   77.62730
_cell_angle_gamma  77.62730
_cell_volume       248.40487
_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 0.00000 0.50000 0.50000 1.00000
  Sm2 Sm 0.63789 0.58286 0.14137 1.00000
  Sm3 Sm 0.36211 0.41714 0.85863 1.00000
  Sm4 Sm 0.36211 0.85863 0.41714 1.00000
  Sm5 Sm 0.63789 0.14137 0.58286 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  In1 In 0.72680 0.77320 0.77320 1.00000
  In2 In 0.27320 0.22680 0.22680 1.00000
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