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Sm2(YIn)5

Alexandria ALEX

Alex-ID: agm003373589 · Space group: C2/m (#12)

Basic Information

Formula
Sm2(YIn)5
Alex-ID
agm003373589
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
349.00
ų
Cell a
5.0707
Å
Cell b
6.5298
Å
Cell c
12.1374
Å
α angle
107.96
°
β angle
90.00
°
γ angle
112.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2(YIn)5
Sm
2.00 · 16.7%
Y
5.00 · 41.7%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1171
eV/atom
Formation energy
-0.3153
eV/atom
Corrected total energy
-59.3937
eV
Raw total energy
-59.3937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0256
eV
DOS at Fermi level
12.4019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_47_spg12

Decomposition

Sm5YIn6 Y5In4 Y2In

Computed at

2022-02-08 22:25:40.551208

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: agm003373589).

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 agm003373589
data_agm003373589
_cell_length_a     5.07074
_cell_length_b     6.52977
_cell_length_c     12.13740
_cell_angle_alpha  107.96094
_cell_angle_beta   90.00000
_cell_angle_gamma  112.84742
_cell_volume       348.99818
_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 0.07017 0.14034 0.76115 1.00000
  Sm2 Sm 0.92983 0.85966 0.23885 1.00000
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.65232 0.30464 0.00612 1.00000
  Y3 Y 0.63808 0.27616 0.28210 1.00000
  Y4 Y 0.36192 0.72384 0.71790 1.00000
  Y5 Y 0.34768 0.69536 0.99388 1.00000
  In1 In 0.16598 0.33195 0.46579 1.00000
  In2 In 0.74189 0.48379 0.78441 1.00000
  In3 In 0.25811 0.51621 0.21559 1.00000
  In4 In 0.83402 0.66805 0.53421 1.00000
  In5 In 0.00000 0.00000 0.00000 1.00000
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