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Sm3AlZn2

Alexandria ALEX

Alex-ID: agm033449712 · Space group: C2/m (#12)

Basic Information

Formula
Sm3AlZn2
Alex-ID
agm033449712
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.60
ų
Cell a
8.1534
Å
Cell b
8.1534
Å
Cell c
8.9900
Å
α angle
57.01
°
β angle
122.99
°
γ angle
143.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3AlZn2
Sm
6.00 · 50.0%
Al
2.00 · 16.7%
Zn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-0.3305
eV/atom
Corrected total energy
-44.9109
eV
Raw total energy
-44.9109
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0232
eV
DOS at Fermi level
12.6281
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3_2535_spg2

Decomposition

SmAl SmZn

Computed at

2024-12-02 19:59:29

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: agm033449712).

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 agm033449712
data_agm033449712
_cell_length_a     8.15335
_cell_length_b     8.15335
_cell_length_c     8.99001
_cell_angle_alpha  57.00978
_cell_angle_beta   122.99022
_cell_angle_gamma  143.13529
_cell_volume       293.60320
_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 0.08070 0.91930 0.24793 1.00000
  Sm2 Sm 0.25046 0.74954 0.75572 1.00000
  Sm3 Sm 0.91930 0.08070 0.75207 1.00000
  Sm4 Sm 0.58231 0.41769 0.74776 1.00000
  Sm5 Sm 0.41769 0.58231 0.25224 1.00000
  Sm6 Sm 0.74954 0.25046 0.24428 1.00000
  Al1 Al 0.33099 0.66901 0.49951 1.00000
  Al2 Al 0.66901 0.33099 0.50049 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Zn3 Zn 0.83344 0.16656 0.99861 1.00000
  Zn4 Zn 0.16656 0.83344 0.00139 1.00000
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