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SmAlCd2

Alexandria ALEX

Alex-ID: agm003633503 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
SmAlCd2
Alex-ID
agm003633503
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
188.85
ų
Cell a
3.7441
Å
Cell b
4.8066
Å
Cell c
10.6596
Å
α angle
90.00
°
β angle
100.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmAlCd2
Sm
2.00 · 25.0%
Al
2.00 · 25.0%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0912
eV/atom
Formation energy
-0.2663
eV/atom
Corrected total energy
-22.7624
eV
Raw total energy
-22.7624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0204
eV
DOS at Fermi level
3.4070
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_51_spg63

Decomposition

SmCd3 Sm11Cd45 SmAl2

Computed at

2022-04-14 02:46:11.868930

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: agm003633503).

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 agm003633503
data_agm003633503
_cell_length_a     3.74410
_cell_length_b     4.80663
_cell_length_c     10.65961
_cell_angle_alpha  90.00000
_cell_angle_beta   100.11478
_cell_angle_gamma  90.00000
_cell_volume       188.85407
_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 0.39518 0.25000 0.79037 1.00000
  Sm2 Sm 0.60482 0.75000 0.20963 1.00000
  Al1 Al 0.16029 0.25000 0.32059 1.00000
  Al2 Al 0.83971 0.75000 0.67941 1.00000
  Cd1 Cd 0.76230 0.25000 0.52461 1.00000
  Cd2 Cd 0.23770 0.75000 0.47539 1.00000
  Cd3 Cd 0.03275 0.25000 0.06550 1.00000
  Cd4 Cd 0.96725 0.75000 0.93450 1.00000
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