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SmAlIn

Alexandria ALEX

Alex-ID: agm005604533 · Space group: C2/m (#12)

Basic Information

Formula
SmAlIn
Alex-ID
agm005604533
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.60
ų
Cell a
4.5342
Å
Cell b
6.2057
Å
Cell c
6.1169
Å
α angle
73.52
°
β angle
68.25
°
γ angle
68.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmAlIn
Sm
2.00 · 33.3%
Al
2.00 · 33.3%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-0.4506
eV/atom
Corrected total energy
-25.1810
eV
Raw total energy
-25.1810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0362
eV
DOS at Fermi level
3.8407
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_33_spg12

Decomposition

Sm3In5 SmAl2 SmIn3

Computed at

2023-06-16 20:38:24.729026

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: agm005604533).

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 agm005604533
data_agm005604533
_cell_length_a     4.53423
_cell_length_b     6.20573
_cell_length_c     6.11685
_cell_angle_alpha  73.51558
_cell_angle_beta   68.24527
_cell_angle_gamma  68.57236
_cell_volume       146.60252
_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 0.56095 0.18909 0.68901 1.00000
  Sm2 Sm 0.43905 0.81091 0.31099 1.00000
  Al1 Al 0.85057 0.18425 0.11462 1.00000
  Al2 Al 0.14943 0.81575 0.88538 1.00000
  In1 In 0.17069 0.39639 0.26222 1.00000
  In2 In 0.82931 0.60361 0.73778 1.00000
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