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Sm6Si3Ni2

Alexandria ALEX

Alex-ID: agm005243221 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Sm6Si3Ni2
Alex-ID
agm005243221
Elements
3
Sites
22
Space group
Pm (#6)
Crystal system
monoclinic
Volume
522.41
ų
Cell a
4.4520
Å
Cell b
11.5313
Å
Cell c
11.6105
Å
α angle
61.22
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Si3Ni2
Sm
12.00 · 54.5%
Si
6.00 · 27.3%
Ni
4.00 · 18.2%

Energy & Stability

Energy above hull
0.0825
eV/atom
Formation energy
-0.5074
eV/atom
Corrected total energy
-123.5194
eV
Raw total energy
-123.5194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
18.6707
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C6_25_spg6

Decomposition

Sm3Ni Sm7Si5Ni2 SmNi

Computed at

2023-05-09 07:52:21.536711

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: agm005243221).

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 agm005243221
data_agm005243221
_cell_length_a     4.45200
_cell_length_b     11.53134
_cell_length_c     11.61053
_cell_angle_alpha  61.21744
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       522.41479
_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 0.00000 0.76009 0.21914 1.00000
  Sm2 Sm 0.00000 0.22260 0.01381 1.00000
  Sm3 Sm 0.00000 0.01434 0.75920 1.00000
  Sm4 Sm 0.50000 0.24826 0.77204 1.00000
  Sm5 Sm 0.50000 0.76868 0.97895 1.00000
  Sm6 Sm 0.50000 0.98245 0.23791 1.00000
  Sm7 Sm 0.00000 0.13896 0.37631 1.00000
  Sm8 Sm 0.00000 0.38112 0.48775 1.00000
  Sm9 Sm 0.00000 0.48219 0.14030 1.00000
  Sm10 Sm 0.50000 0.86891 0.61280 1.00000
  Sm11 Sm 0.50000 0.62213 0.51677 1.00000
  Sm12 Sm 0.50000 0.52249 0.86255 1.00000
  Si1 Si 0.00000 0.66571 0.67267 1.00000
  Si2 Si 0.50000 0.33334 0.33509 1.00000
  Si3 Si 0.00000 0.84518 0.43637 1.00000
  Si4 Si 0.50000 0.56205 0.28619 1.00000
  Si5 Si 0.50000 0.27945 0.15761 1.00000
  Si6 Si 0.50000 0.15555 0.56015 1.00000
  Ni1 Ni 0.25210 0.00047 0.99469 1.00000
  Ni2 Ni 0.74790 0.00047 0.99469 1.00000
  Ni3 Ni 0.00000 0.43602 0.73059 1.00000
  Ni4 Ni 0.00000 0.70956 0.85443 1.00000
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