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HEAS Data Platform · Materials Science Database

Sm8NiSn2

Alexandria ALEX

Alex-ID: agm003528678 · Space group: C2/m (#12)

Basic Information

Formula
Sm8NiSn2
Alex-ID
agm003528678
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
324.56
ų
Cell a
4.9986
Å
Cell b
6.8956
Å
Cell c
10.0141
Å
α angle
103.38
°
β angle
104.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8NiSn2
Sm
8.00 · 72.7%
Ni
1.00 · 9.1%
Sn
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0774
eV/atom
Formation energy
-0.3349
eV/atom
Corrected total energy
-55.2612
eV
Raw total energy
-55.2612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0375
eV
DOS at Fermi level
8.9725
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C8_277_spg12

Decomposition

Sm3Ni Sm5Sn3 Sm

Computed at

2022-03-16 03:51:09.603305

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: agm003528678).

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 agm003528678
data_agm003528678
_cell_length_a     4.99859
_cell_length_b     6.89563
_cell_length_c     10.01413
_cell_angle_alpha  103.38129
_cell_angle_beta   104.45247
_cell_angle_gamma  90.00000
_cell_volume       324.56211
_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 0.40836 0.52410 0.81673 1.00000
  Sm2 Sm 0.64424 0.00323 0.28847 1.00000
  Sm3 Sm 0.78382 0.67896 0.56764 1.00000
  Sm4 Sm 0.98573 0.21640 0.97147 1.00000
  Sm5 Sm 0.21618 0.32104 0.43236 1.00000
  Sm6 Sm 0.35576 0.99677 0.71153 1.00000
  Sm7 Sm 0.59164 0.47590 0.18327 1.00000
  Sm8 Sm 0.01427 0.78360 0.02853 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Sn1 Sn 0.81837 0.23986 0.63674 1.00000
  Sn2 Sn 0.18163 0.76014 0.36326 1.00000
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