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Sm8Al3ZnAg4

Alexandria ALEX

Alex-ID: agm047659414 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sm8Al3ZnAg4
Alex-ID
agm047659414
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
402.83
ų
Cell a
7.2920
Å
Cell b
7.2920
Å
Cell c
7.5758
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8Al3ZnAg4
Sm
8.00 · 50.0%
Al
3.00 · 18.8%
Zn
1.00 · 6.3%
Ag
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-0.3186
eV/atom
Corrected total energy
-66.8064
eV
Raw total energy
-66.8064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3812
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB3C4D8_71_spg123

Decomposition

Sm3ZnAg2 SmAl SmAg

Computed at

2025-02-06 20:36:18

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: agm047659414).

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 agm047659414
data_agm047659414
_cell_length_a     7.29200
_cell_length_b     7.29200
_cell_length_c     7.57583
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       402.83207
_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 0.75019 0.75019 0.74545 1.00000
  Sm2 Sm 0.24981 0.24981 0.74545 1.00000
  Sm3 Sm 0.24981 0.75019 0.25455 1.00000
  Sm4 Sm 0.24981 0.75019 0.74545 1.00000
  Sm5 Sm 0.75019 0.24981 0.25455 1.00000
  Sm6 Sm 0.75019 0.24981 0.74545 1.00000
  Sm7 Sm 0.75019 0.75019 0.25455 1.00000
  Sm8 Sm 0.24981 0.24981 0.25455 1.00000
  Al1 Al 0.50000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Al3 Al 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Ag3 Ag 0.00000 0.50000 0.00000 1.00000
  Ag4 Ag 0.50000 0.00000 0.00000 1.00000
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