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SmCdCu

Alexandria ALEX

Alex-ID: agm016900364 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
SmCdCu
Alex-ID
agm016900364
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
135.27
ų
Cell a
6.5960
Å
Cell b
6.5960
Å
Cell c
5.2628
Å
α angle
79.66
°
β angle
100.34
°
γ angle
143.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmCdCu
Sm
2.00 · 33.3%
Cd
2.00 · 33.3%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0363
eV/atom
Formation energy
-0.2241
eV/atom
Corrected total energy
-20.9589
eV
Raw total energy
-20.9589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0566
eV
DOS at Fermi level
4.3706
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_628_spg12

Decomposition

SmCdCu4 Sm2CdCu2 SmCd2

Computed at

2025-04-15 00:26:22

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: agm016900364).

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 agm016900364
data_agm016900364
_cell_length_a     6.59603
_cell_length_b     6.59603
_cell_length_c     5.26280
_cell_angle_alpha  79.66141
_cell_angle_beta   100.33859
_cell_angle_gamma  143.01093
_cell_volume       135.27473
_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 0.87345 0.12655 0.19388 1.00000
  Sm2 Sm 0.12655 0.87345 0.80612 1.00000
  Cd1 Cd 0.57844 0.42156 0.28061 1.00000
  Cd2 Cd 0.42156 0.57844 0.71939 1.00000
  Cu1 Cu 0.77277 0.22723 0.64371 1.00000
  Cu2 Cu 0.22723 0.77277 0.35629 1.00000
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