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Sm4CdAg3

Alexandria ALEX

Alex-ID: agm048909489 · Space group: P4/mmm (#123)

Basic Information

Formula
Sm4CdAg3
Alex-ID
agm048909489
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
208.30
ų
Cell a
3.7352
Å
Cell b
3.7352
Å
Cell c
14.9300
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4CdAg3
Sm
4.00 · 50.0%
Cd
1.00 · 12.5%
Ag
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-0.2854
eV/atom
Corrected total energy
-30.6544
eV
Raw total energy
-30.6544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7484
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

SmCd Sm5CdAg4

Computed at

2024-10-02 13:27:57.168192

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: agm048909489).

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 agm048909489
data_agm048909489
_cell_length_a     3.73524
_cell_length_b     3.73524
_cell_length_c     14.93003
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       208.30415
_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 0.50000 0.50000 0.86973 1.00000
  Sm2 Sm 0.50000 0.50000 0.13027 1.00000
  Sm3 Sm 0.50000 0.50000 0.37623 1.00000
  Sm4 Sm 0.50000 0.50000 0.62377 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.25249 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
  Ag3 Ag 0.00000 0.00000 0.74751 1.00000
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