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SmAl3Zn

Alexandria ALEX

Alex-ID: agm005808353 · Space group: I4mm (#107)

Basic Information

Formula
SmAl3Zn
Alex-ID
agm005808353
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
97.79
ų
Cell a
4.2023
Å
Cell b
4.2022
Å
Cell c
6.2739
Å
α angle
70.58
°
β angle
70.58
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmAl3Zn
Sm
1.00 · 20.0%
Al
3.00 · 60.0%
Zn
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-0.3732
eV/atom
Corrected total energy
-19.1044
eV
Raw total energy
-19.1044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0639
eV
DOS at Fermi level
2.0411
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

SmAl3 Sm(AlZn)2 Al

Computed at

2023-07-02 18:07:39.108290

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: agm005808353).

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 agm005808353
data_agm005808353
_cell_length_a     4.20229
_cell_length_b     4.20217
_cell_length_c     6.27391
_cell_angle_alpha  70.57930
_cell_angle_beta   70.57777
_cell_angle_gamma  89.94417
_cell_volume       97.78885
_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 0.40247 0.20591 0.90065 1.00000
  Al1 Al 0.64692 0.95300 0.40872 1.00000
  Al2 Al 0.14963 0.45050 0.40871 1.00000
  Al3 Al 0.79490 0.59826 0.11627 1.00000
  Zn1 Zn 0.01384 0.81751 0.67678 1.00000
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