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Sm3(CdIn)4

Alexandria ALEX

Alex-ID: agm003380552 · Space group: C2/m (#12)

Basic Information

Formula
Sm3(CdIn)4
Alex-ID
agm003380552
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.34
ų
Cell a
3.7285
Å
Cell b
4.9690
Å
Cell c
15.5996
Å
α angle
79.78
°
β angle
83.15
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3(CdIn)4
Sm
3.00 · 27.3%
Cd
4.00 · 36.4%
In
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0679
eV/atom
Formation energy
-0.3256
eV/atom
Corrected total energy
-32.5248
eV
Raw total energy
-32.5248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

Sm11Cd45 SmCdIn2 SmCdIn

Computed at

2022-02-09 02:33:33.440568

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: agm003380552).

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 agm003380552
data_agm003380552
_cell_length_a     3.72852
_cell_length_b     4.96902
_cell_length_c     15.59962
_cell_angle_alpha  79.78150
_cell_angle_beta   83.15271
_cell_angle_gamma  90.00683
_cell_volume       282.33566
_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 0.14125 0.65626 0.71767 1.00000
  Sm2 Sm 0.85878 0.34377 0.28232 1.00000
  Sm3 Sm 0.00002 0.00001 1.00000 1.00000
  Cd1 Cd 0.59079 0.10141 0.81529 1.00000
  Cd2 Cd 0.26341 0.25075 0.47427 1.00000
  Cd3 Cd 0.73660 0.74926 0.52577 1.00000
  Cd4 Cd 0.40924 0.89862 0.18471 1.00000
  In1 In 0.54908 0.55158 0.90498 1.00000
  In2 In 0.45096 0.44846 0.09498 1.00000
  In3 In 0.31413 0.79915 0.36900 1.00000
  In4 In 0.68589 0.20087 0.63101 1.00000
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