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Sm(Al3Ag2)2

Alexandria ALEX

Alex-ID: agm003662034 · Space group: I-42m (#121)

Basic Information

Formula
Sm(Al3Ag2)2
Alex-ID
agm003662034
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
220.49
ų
Cell a
6.8147
Å
Cell b
6.8147
Å
Cell c
6.8147
Å
α angle
88.37
°
β angle
120.95
°
γ angle
120.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(Al3Ag2)2
Sm
1.00 · 9.1%
Al
6.00 · 54.5%
Ag
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1736
eV/atom
Formation energy
-0.0403
eV/atom
Corrected total energy
-39.0446
eV
Raw total energy
-39.0446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

SmAl3Ag Al2Ag SmAl5Ag7

Computed at

2022-04-08 10:08:00.119030

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: agm003662034).

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 agm003662034
data_agm003662034
_cell_length_a     6.81472
_cell_length_b     6.81472
_cell_length_c     6.81472
_cell_angle_alpha  88.36981
_cell_angle_beta   120.94561
_cell_angle_gamma  120.94561
_cell_volume       220.48868
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 1.00000 0.89257 0.47247 1.00000
  Al2 Al 1.00000 0.47247 0.89257 1.00000
  Al3 Al 0.57990 0.10743 0.10743 1.00000
  Al4 Al 0.50000 0.00000 0.50000 1.00000
  Al5 Al 0.42010 0.52753 0.52753 1.00000
  Al6 Al 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 1.00000 0.23888 0.56874 1.00000
  Ag2 Ag 0.67015 0.43126 0.43126 1.00000
  Ag3 Ag 1.00000 0.56874 0.23888 1.00000
  Ag4 Ag 0.32985 0.76112 0.76112 1.00000
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