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SmYAg

Alexandria ALEX

Alex-ID: agm005665933 · Space group: C2/m (#12)

Basic Information

Formula
SmYAg
Alex-ID
agm005665933
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.18
ų
Cell a
3.8244
Å
Cell b
7.2476
Å
Cell c
6.8184
Å
α angle
96.87
°
β angle
106.27
°
γ angle
105.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmYAg
Sm
2.00 · 33.3%
Y
2.00 · 33.3%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0515
eV/atom
Formation energy
-0.1683
eV/atom
Corrected total energy
-29.0852
eV
Raw total energy
-29.0852
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0240
eV
DOS at Fermi level
6.1563
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_51_spg12

Decomposition

YAg Sm

Computed at

2023-06-19 12:55:46.643110

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: agm005665933).

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 agm005665933
data_agm005665933
_cell_length_a     3.82436
_cell_length_b     7.24759
_cell_length_c     6.81842
_cell_angle_alpha  96.87490
_cell_angle_beta   106.26571
_cell_angle_gamma  105.25095
_cell_volume       171.17734
_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 0.77539 0.87698 0.67414 1.00000
  Sm2 Sm 0.22461 0.12302 0.32586 1.00000
  Y1 Y 0.90870 0.55853 0.25683 1.00000
  Y2 Y 0.09130 0.44147 0.74317 1.00000
  Ag1 Ag 0.44748 0.81757 0.07597 1.00000
  Ag2 Ag 0.55252 0.18243 0.92403 1.00000
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