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Sm4AlAg3

Alexandria ALEX

Alex-ID: agm044462642 · Space group: R-3m (#166)

Basic Information

Formula
Sm4AlAg3
Alex-ID
agm044462642
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
204.43
ų
Cell a
9.1252
Å
Cell b
9.1252
Å
Cell c
9.1252
Å
α angle
33.35
°
β angle
33.35
°
γ angle
33.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4AlAg3
Sm
4.00 · 50.0%
Al
1.00 · 12.5%
Ag
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0152
eV/atom
Formation energy
-0.2942
eV/atom
Corrected total energy
-33.5472
eV
Raw total energy
-33.5472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.1870
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB3C4_410_spg12

Decomposition

SmAl SmAg

Computed at

2025-07-01 15:47:59

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: agm044462642).

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 agm044462642
data_agm044462642
_cell_length_a     9.12525
_cell_length_b     9.12525
_cell_length_c     9.12525
_cell_angle_alpha  33.34521
_cell_angle_beta   33.34521
_cell_angle_gamma  33.34521
_cell_volume       204.43220
_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 0.62448 0.62448 0.62448 1.00000
  Sm2 Sm 0.12471 0.12471 0.12471 1.00000
  Sm3 Sm 0.87529 0.87529 0.87529 1.00000
  Sm4 Sm 0.37552 0.37552 0.37552 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.25337 0.25337 0.25337 1.00000
  Ag2 Ag 0.74663 0.74663 0.74663 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
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