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SmYAg4

Alexandria ALEX

Alex-ID: agm005759894 · Space group: Cmmm (#65)

Basic Information

Formula
SmYAg4
Alex-ID
agm005759894
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
133.64
ų
Cell a
5.3430
Å
Cell b
5.3462
Å
Cell c
5.3884
Å
α angle
60.26
°
β angle
89.96
°
γ angle
89.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmYAg4
Sm
1.00 · 16.7%
Y
1.00 · 16.7%
Ag
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-0.2920
eV/atom
Corrected total energy
-24.3434
eV
Raw total energy
-24.3434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
3.0211
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2904_spg65

Decomposition

SmAg2 YAg2

Computed at

2023-08-05 04:45:59.825505

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: agm005759894).

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 agm005759894
data_agm005759894
_cell_length_a     5.34302
_cell_length_b     5.34624
_cell_length_c     5.38845
_cell_angle_alpha  60.25786
_cell_angle_beta   89.95637
_cell_angle_gamma  89.91482
_cell_volume       133.64472
_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 0.00130 0.50181 0.49544 1.00000
  Y1 Y 0.50133 0.00190 0.49544 1.00000
  Ag1 Ag 0.50128 0.67428 0.15075 1.00000
  Ag2 Ag 0.50127 0.32962 0.84003 1.00000
  Ag3 Ag 0.00134 0.17109 0.15683 1.00000
  Ag4 Ag 0.00127 0.83247 0.83406 1.00000
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