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SmY3Ag4

Alexandria ALEX

Alex-ID: agm017120240 · Space group: I4/mmm (#139)

Basic Information

Formula
SmY3Ag4
Alex-ID
agm017120240
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
196.83
ų
Cell a
8.1620
Å
Cell b
8.1620
Å
Cell c
8.1620
Å
α angle
142.87
°
β angle
142.87
°
γ angle
53.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmY3Ag4
Sm
1.00 · 12.5%
Y
3.00 · 37.5%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-0.3153
eV/atom
Corrected total energy
-38.0402
eV
Raw total energy
-38.0402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2533
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Sm4YAg5 SmY4Ag5

Computed at

2024-08-05 05:17:05.607821

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: agm017120240).

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 agm017120240
data_agm017120240
_cell_length_a     8.16197
_cell_length_b     8.16197
_cell_length_c     8.16197
_cell_angle_alpha  142.87251
_cell_angle_beta   142.87251
_cell_angle_gamma  53.51667
_cell_volume       196.82964
_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
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.25110 0.25110 0.00000 1.00000
  Y3 Y 0.74890 0.74890 0.00000 1.00000
  Ag1 Ag 0.87287 0.37287 0.50000 1.00000
  Ag2 Ag 0.12713 0.62713 0.50000 1.00000
  Ag3 Ag 0.62713 0.12713 0.50000 1.00000
  Ag4 Ag 0.37287 0.87287 0.50000 1.00000
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