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Sm3Cd2Ag

Alexandria ALEX

Alex-ID: agm034166100 · Space group: P-3m1 (#164)

Basic Information

Formula
Sm3Cd2Ag
Alex-ID
agm034166100
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
161.75
ų
Cell a
5.3357
Å
Cell b
5.3357
Å
Cell c
6.5606
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Cd2Ag
Sm
3.00 · 50.0%
Cd
2.00 · 33.3%
Ag
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-0.2925
eV/atom
Corrected total energy
-20.6239
eV
Raw total energy
-20.6239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
6.4166
Total magnetisation
0.6702
μB

Additional Information

Prototype ID

AB2C3_76_spg164

Decomposition

SmCd Sm5CdAg4

Computed at

2024-11-03 07:25:11.546699

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: agm034166100).

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 agm034166100
data_agm034166100
_cell_length_a     5.33566
_cell_length_b     5.33566
_cell_length_c     6.56064
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       161.75320
_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 0.50000 1.00000
  Sm2 Sm 0.66667 0.33333 0.84375 1.00000
  Sm3 Sm 0.33333 0.66667 0.15625 1.00000
  Cd1 Cd 0.66667 0.33333 0.34538 1.00000
  Cd2 Cd 0.33333 0.66667 0.65462 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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