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SmIn2

Alexandria ALEX

Alex-ID: agm002154754 · Space group: Imma (#74)

Basic Information

Formula
SmIn2
Alex-ID
agm002154754
Elements
2
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
161.01
ų
Cell a
4.7321
Å
Cell b
6.3481
Å
Cell c
6.3481
Å
α angle
71.82
°
β angle
68.20
°
γ angle
68.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmIn2
Sm
2.00 · 33.3%
In
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0352
eV/atom
Formation energy
-0.4325
eV/atom
Corrected total energy
-23.1208
eV
Raw total energy
-23.1208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1277
eV
DOS at Fermi level
3.8863
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_57_spg74

Decomposition

SmIn3 Sm3In5

Computed at

2018-05-24 10:14:01

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: agm002154754).

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 agm002154754
data_agm002154754
_cell_length_a     4.73214
_cell_length_b     6.34814
_cell_length_c     6.34814
_cell_angle_alpha  71.81616
_cell_angle_beta   68.20140
_cell_angle_gamma  68.20140
_cell_volume       161.01310
_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 0.55649 0.19330 0.69330 1.00000
  Sm2 Sm 0.44351 0.80670 0.30670 1.00000
  In1 In 0.84062 0.61559 0.70249 1.00000
  In2 In 0.15938 0.38441 0.29751 1.00000
  In3 In 0.84062 0.20249 0.11559 1.00000
  In4 In 0.15938 0.79751 0.88441 1.00000
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