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Sm6CdNi2

Alexandria ALEX

Alex-ID: agm005698316 · Space group: Immm (#71)

Basic Information

Formula
Sm6CdNi2
Alex-ID
agm005698316
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
485.57
ų
Cell a
8.5877
Å
Cell b
8.5877
Å
Cell c
8.5877
Å
α angle
106.14
°
β angle
109.00
°
γ angle
113.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6CdNi2
Sm
12.00 · 66.7%
Cd
2.00 · 11.1%
Ni
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
-0.2362
eV/atom
Corrected total energy
-85.9164
eV
Raw total energy
-85.9164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
19.3437
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C6_1464_spg71

Decomposition

Sm23Cd4Ni7 SmNi

Computed at

2023-07-08 21:54:51.291909

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: agm005698316).

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 agm005698316
data_agm005698316
_cell_length_a     8.58774
_cell_length_b     8.58774
_cell_length_c     8.58774
_cell_angle_alpha  106.14324
_cell_angle_beta   109.00216
_cell_angle_gamma  113.35060
_cell_volume       485.57439
_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 0.52454 0.70663 0.81790 1.00000
  Sm2 Sm 0.47546 0.29337 0.18210 1.00000
  Sm3 Sm 0.11127 0.29337 0.81790 1.00000
  Sm4 Sm 0.88873 0.70663 0.18210 1.00000
  Sm5 Sm 0.79911 0.76915 0.56827 1.00000
  Sm6 Sm 0.20089 0.23085 0.43173 1.00000
  Sm7 Sm 0.20089 0.76915 0.97004 1.00000
  Sm8 Sm 0.79911 0.23085 0.02996 1.00000
  Sm9 Sm 0.69184 0.36875 0.67691 1.00000
  Sm10 Sm 0.30816 0.63125 0.32309 1.00000
  Sm11 Sm 0.30816 0.98508 0.67691 1.00000
  Sm12 Sm 0.69184 0.01492 0.32309 1.00000
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.37886 0.87886 1.00000
  Ni2 Ni 0.50000 0.62114 0.12114 1.00000
  Ni3 Ni 0.64436 0.00000 0.64436 1.00000
  Ni4 Ni 0.35564 1.00000 0.35564 1.00000
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