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Sm4AlSn4

Alexandria ALEX

Alex-ID: agm003596567 · Space group: I4/m (#87)

Basic Information

Formula
Sm4AlSn4
Alex-ID
agm003596567
Elements
3
Sites
9
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
277.53
ų
Cell a
6.2323
Å
Cell b
7.3649
Å
Cell c
7.3649
Å
α angle
79.69
°
β angle
64.97
°
γ angle
64.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4AlSn4
Sm
4.00 · 44.4%
Al
1.00 · 11.1%
Sn
4.00 · 44.4%

Energy & Stability

Energy above hull
0.4300
eV/atom
Formation energy
-0.2784
eV/atom
Corrected total energy
-41.1563
eV
Raw total energy
-41.1563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7220
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_11_spg87

Decomposition

SmSn2 SmAl3 SmSn

Computed at

2022-04-04 14:39:08.796015

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: agm003596567).

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 agm003596567
data_agm003596567
_cell_length_a     6.23233
_cell_length_b     7.36489
_cell_length_c     7.36489
_cell_angle_alpha  79.68717
_cell_angle_beta   64.96888
_cell_angle_gamma  64.96888
_cell_volume       277.53307
_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 0.77350 0.64176 0.81125 1.00000
  Sm2 Sm 0.22650 0.35824 0.18875 1.00000
  Sm3 Sm 0.58474 0.18875 0.64176 1.00000
  Sm4 Sm 0.41526 0.81125 0.35824 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.71022 0.36976 0.20981 1.00000
  Sn2 Sn 0.28978 0.63024 0.79019 1.00000
  Sn3 Sn 0.92003 0.79019 0.36976 1.00000
  Sn4 Sn 0.07997 0.20981 0.63024 1.00000
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