Navigation

HEAS Data Platform · Materials Science Database

Sm6CdSi2

Alexandria ALEX

Alex-ID: agm005695385 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Sm6CdSi2
Alex-ID
agm005695385
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
507.39
ų
Cell a
8.7084
Å
Cell b
8.7084
Å
Cell c
8.7084
Å
α angle
106.56
°
β angle
110.66
°
γ angle
111.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6CdSi2
Sm
12.00 · 66.7%
Cd
2.00 · 11.1%
Si
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4362
eV/atom
Corrected total energy
-88.0731
eV
Raw total energy
-88.0731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0237
eV
DOS at Fermi level
15.9432
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_160_spg71

Decomposition

Sm6CdSi2

Computed at

2023-07-09 13:31:14.235937

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: agm005695385).

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 agm005695385
data_agm005695385
_cell_length_a     8.70836
_cell_length_b     8.70836
_cell_length_c     8.70836
_cell_angle_alpha  106.56139
_cell_angle_beta   110.66360
_cell_angle_gamma  111.22781
_cell_volume       507.38827
_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 0.54594 0.72563 0.82031 1.00000
  Sm2 Sm 0.45406 0.27437 0.17969 1.00000
  Sm3 Sm 0.09468 0.27437 0.82031 1.00000
  Sm4 Sm 0.90532 0.72563 0.17969 1.00000
  Sm5 Sm 0.79670 0.75415 0.55084 1.00000
  Sm6 Sm 0.20330 0.24585 0.44916 1.00000
  Sm7 Sm 0.20330 0.75415 0.95745 1.00000
  Sm8 Sm 0.79670 0.24585 0.04255 1.00000
  Sm9 Sm 0.70317 0.38055 0.67738 1.00000
  Sm10 Sm 0.29683 0.61945 0.32262 1.00000
  Sm11 Sm 0.29683 0.97420 0.67738 1.00000
  Sm12 Sm 0.70317 0.02580 0.32262 1.00000
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.38521 0.88521 1.00000
  Si2 Si 0.50000 0.61479 0.11479 1.00000
  Si3 Si 0.63715 0.00000 0.63715 1.00000
  Si4 Si 0.36285 1.00000 0.36285 1.00000
Get direct link