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SmY3Ag4

Alexandria ALEX

Alex-ID: agm005924929 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
SmY3Ag4
Alex-ID
agm005924929
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
196.63
ų
Cell a
3.6349
Å
Cell b
5.2034
Å
Cell c
10.3960
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-0.3149
eV/atom
Corrected total energy
-38.0368
eV
Raw total energy
-38.0368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
5.1196
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1150_spg47

Decomposition

Sm4YAg5 SmY4Ag5

Computed at

2023-10-07 17:38:09.810570

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: agm005924929).

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 agm005924929
data_agm005924929
_cell_length_a     3.63492
_cell_length_b     5.20345
_cell_length_c     10.39600
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       196.63094
_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
  Y1 Y 0.50000 0.00000 0.25128 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Y3 Y 0.50000 0.00000 0.74872 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.00000 0.50000 0.74502 1.00000
  Ag3 Ag 0.00000 0.00000 0.00000 1.00000
  Ag4 Ag 0.00000 0.50000 0.25498 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
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