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HEAS Data Platform · Materials Science Database

Sm4Al3Sn

Alexandria ALEX

Alex-ID: agm003553784 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Sm4Al3Sn
Alex-ID
agm003553784
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
221.04
ų
Cell a
4.5564
Å
Cell b
4.2404
Å
Cell c
11.4403
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Al3Sn
Sm
4.00 · 50.0%
Al
3.00 · 37.5%
Sn
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0521
eV/atom
Formation energy
-0.4792
eV/atom
Corrected total energy
-37.9675
eV
Raw total energy
-37.9675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
8.5362
Total magnetisation
0.3166
μB

Additional Information

Prototype ID

AB3C4_77_spg25

Decomposition

SmAl Sm5Sn3 SmAl2

Computed at

2022-03-21 10:18:23.508045

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: agm003553784).

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 agm003553784
data_agm003553784
_cell_length_a     4.55638
_cell_length_b     4.24040
_cell_length_c     11.44025
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       221.03553
_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 0.50000 0.50000 0.36573 1.00000
  Sm2 Sm 0.00000 0.50000 0.85543 1.00000
  Sm3 Sm 0.00000 0.00000 0.14259 1.00000
  Sm4 Sm 0.50000 0.00000 0.63975 1.00000
  Al1 Al 0.00000 0.50000 0.57068 1.00000
  Al2 Al 0.00000 0.00000 0.42714 1.00000
  Al3 Al 0.50000 0.00000 0.92117 1.00000
  Sn1 Sn 0.50000 0.50000 0.07751 1.00000
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