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SmCdSn3

Alexandria ALEX

Alex-ID: agm003727872 · Space group: Pbcm (#57)

Alexandria Database API

Basic Information

Formula
SmCdSn3
Alex-ID
agm003727872
Elements
3
Sites
20
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
529.33
ų
Cell a
6.3484
Å
Cell b
6.3203
Å
Cell c
13.1923
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmCdSn3
Sm
4.00 · 20.0%
Cd
4.00 · 20.0%
Sn
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
-0.3457
eV/atom
Corrected total energy
-77.5360
eV
Raw total energy
-77.5360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
6.1102
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_352_spg57

Decomposition

SmSn3 Cd

Computed at

2022-04-15 14:40:34.673030

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: agm003727872).

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 agm003727872
data_agm003727872
_cell_length_a     6.34839
_cell_length_b     6.32031
_cell_length_c     13.19232
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       529.32569
_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 0.75000 0.50638 0.68932 1.00000
  Sm2 Sm 0.25000 0.49362 0.31068 1.00000
  Sm3 Sm 0.75000 0.00638 0.31068 1.00000
  Sm4 Sm 0.25000 0.99362 0.68932 1.00000
  Cd1 Cd 0.50000 0.25000 0.11551 1.00000
  Cd2 Cd 0.00000 0.75000 0.88449 1.00000
  Cd3 Cd 0.50000 0.75000 0.88449 1.00000
  Cd4 Cd 0.00000 0.25000 0.11551 1.00000
  Sn1 Sn 0.00000 0.25000 0.50004 1.00000
  Sn2 Sn 0.50000 0.75000 0.49996 1.00000
  Sn3 Sn 0.00000 0.75000 0.49996 1.00000
  Sn4 Sn 0.50000 0.25000 0.50004 1.00000
  Sn5 Sn 0.25000 0.19721 0.91943 1.00000
  Sn6 Sn 0.75000 0.80279 0.08057 1.00000
  Sn7 Sn 0.25000 0.69721 0.08057 1.00000
  Sn8 Sn 0.75000 0.30279 0.91943 1.00000
  Sn9 Sn 0.25000 0.48844 0.72670 1.00000
  Sn10 Sn 0.75000 0.51156 0.27330 1.00000
  Sn11 Sn 0.25000 0.98844 0.27330 1.00000
  Sn12 Sn 0.75000 0.01156 0.72670 1.00000
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