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Sm6AlIn5

Alexandria ALEX

Alex-ID: agm006115534 · Space group: Cmmm (#65)

Basic Information

Formula
Sm6AlIn5
Alex-ID
agm006115534
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
331.50
ų
Cell a
5.3853
Å
Cell b
7.6165
Å
Cell c
8.5215
Å
α angle
90.00
°
β angle
71.52
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6AlIn5
Al
1.00 · 8.3%
Sm
6.00 · 50.0%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-0.4508
eV/atom
Corrected total energy
-51.3445
eV
Raw total energy
-51.3445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.8331
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

Sm2In SmAl2 SmIn

Computed at

2023-09-16 00:59:52.566747

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: agm006115534).

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 agm006115534
data_agm006115534
_cell_length_a     5.38525
_cell_length_b     7.61648
_cell_length_c     8.52148
_cell_angle_alpha  89.99748
_cell_angle_beta   71.51927
_cell_angle_gamma  89.99224
_cell_volume       331.49805
_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
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.83611 0.75248 0.32792 1.00000
  Sm2 Sm 0.83612 0.24752 0.32792 1.00000
  Sm3 Sm 0.49999 0.24489 0.00000 1.00000
  Sm4 Sm 0.50001 0.75511 1.00000 1.00000
  Sm5 Sm 0.16388 0.75248 0.67208 1.00000
  Sm6 Sm 0.16389 0.24752 0.67208 1.00000
  In1 In 0.66787 0.50000 0.66433 1.00000
  In2 In 0.33175 1.00000 0.33651 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  In4 In 0.66825 0.00000 0.66349 1.00000
  In5 In 0.33213 0.50000 0.33567 1.00000
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