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Sm6ZnSi2

Alexandria ALEX

Alex-ID: agm005695744 · Space group: Immm (#71)

Basic Information

Formula
Sm6ZnSi2
Alex-ID
agm005695744
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
493.69
ų
Cell a
8.6276
Å
Cell b
8.6276
Å
Cell c
8.6276
Å
α angle
107.05
°
β angle
110.44
°
γ angle
110.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6ZnSi2
Sm
12.00 · 66.7%
Zn
2.00 · 11.1%
Si
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-0.4241
eV/atom
Corrected total energy
-88.5648
eV
Raw total energy
-88.5648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
13.6238
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_160_spg71

Decomposition

Sm4Zn3 Sm3Si2 Sm

Computed at

2023-07-09 13:58:33.788257

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: agm005695744).

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 agm005695744
data_agm005695744
_cell_length_a     8.62757
_cell_length_b     8.62757
_cell_length_c     8.62757
_cell_angle_alpha  107.05317
_cell_angle_beta   110.43848
_cell_angle_gamma  110.94915
_cell_volume       493.69242
_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 0.55746 0.73322 0.82424 1.00000
  Sm2 Sm 0.44254 0.26678 0.17576 1.00000
  Sm3 Sm 0.09102 0.26678 0.82424 1.00000
  Sm4 Sm 0.90898 0.73322 0.17576 1.00000
  Sm5 Sm 0.80197 0.74993 0.55190 1.00000
  Sm6 Sm 0.19803 0.25007 0.44810 1.00000
  Sm7 Sm 0.19803 0.74993 0.94796 1.00000
  Sm8 Sm 0.80197 0.25007 0.05204 1.00000
  Sm9 Sm 0.70528 0.37941 0.67413 1.00000
  Sm10 Sm 0.29472 0.62059 0.32587 1.00000
  Sm11 Sm 0.29472 0.96885 0.67413 1.00000
  Sm12 Sm 0.70528 0.03115 0.32587 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.38411 0.88411 1.00000
  Si2 Si 0.50000 0.61589 0.11589 1.00000
  Si3 Si 0.64009 1.00000 0.64009 1.00000
  Si4 Si 0.35991 0.00000 0.35991 1.00000
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