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Sm3AlAg2

Alexandria ALEX

Alex-ID: agm034135730 · Space group: P-3m1 (#164)

Basic Information

Formula
Sm3AlAg2
Alex-ID
agm034135730
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
153.37
ų
Cell a
5.2262
Å
Cell b
5.2262
Å
Cell c
6.4839
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3AlAg2
Sm
3.00 · 50.0%
Al
1.00 · 16.7%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
-0.3018
eV/atom
Corrected total energy
-25.4292
eV
Raw total energy
-25.4292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0344
eV
DOS at Fermi level
5.0145
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C3_5214_spg1

Decomposition

SmAl SmAg

Computed at

2025-04-15 03:54:30

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: agm034135730).

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 agm034135730
data_agm034135730
_cell_length_a     5.22619
_cell_length_b     5.22619
_cell_length_c     6.48393
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       153.36974
_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 0.50000 1.00000
  Sm2 Sm 0.66667 0.33333 0.82322 1.00000
  Sm3 Sm 0.33333 0.66667 0.17678 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.66667 0.33333 0.30375 1.00000
  Ag2 Ag 0.33333 0.66667 0.69625 1.00000
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