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Sm8Ni4Bi

Alexandria ALEX

Alex-ID: agm097522896 · Space group: Pm (#6)

Basic Information

Formula
Sm8Ni4Bi
Alex-ID
agm097522896
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
344.26
ų
Cell a
3.7933
Å
Cell b
9.8748
Å
Cell c
9.4268
Å
α angle
102.85
°
β angle
90.04
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8Ni4Bi
Sm
8.00 · 61.5%
Ni
4.00 · 30.8%
Bi
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1397
eV/atom
Formation energy
-0.2424
eV/atom
Corrected total energy
-67.9559
eV
Raw total energy
-67.9559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1221_spg6

Decomposition

Sm3Ni Sm5Bi3 SmNi

Computed at

2025-06-17 10:39:15

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: agm097522896).

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 agm097522896
data_agm097522896
_cell_length_a     3.79327
_cell_length_b     9.87483
_cell_length_c     9.42676
_cell_angle_alpha  102.85333
_cell_angle_beta   90.03648
_cell_angle_gamma  89.97784
_cell_volume       344.25812
_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 0.69207 0.26097 0.45994 1.00000
  Sm2 Sm 0.69256 0.07698 0.79699 1.00000
  Sm3 Sm 0.69181 0.57548 0.34603 1.00000
  Sm4 Sm 0.69209 0.71173 0.72406 1.00000
  Sm5 Sm 0.19213 0.28910 0.11968 1.00000
  Sm6 Sm 0.19245 0.42068 0.80170 1.00000
  Sm7 Sm 0.19238 0.71099 0.07665 1.00000
  Sm8 Sm 0.19108 0.90200 0.46094 1.00000
  Ni1 Ni 0.19295 0.90947 0.89603 1.00000
  Ni2 Ni 0.19270 0.16241 0.62176 1.00000
  Ni3 Ni 0.69289 0.48055 0.02876 1.00000
  Ni4 Ni 0.19256 0.49675 0.52774 1.00000
  Bi1 Bi 0.69234 0.00289 0.13973 1.00000
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