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Sm4GeBi

Alexandria ALEX

Alex-ID: agm003733449 · Space group: C2/c (#15)

Basic Information

Formula
Sm4GeBi
Alex-ID
agm003733449
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
357.20
ų
Cell a
6.2678
Å
Cell b
8.5756
Å
Cell c
8.2900
Å
α angle
113.61
°
β angle
102.62
°
γ angle
107.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4GeBi
Sm
8.00 · 66.7%
Ge
2.00 · 16.7%
Bi
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0901
eV/atom
Formation energy
-0.5738
eV/atom
Corrected total energy
-61.6699
eV
Raw total energy
-61.6699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0220
eV
DOS at Fermi level
14.0609
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_1218_spg15

Decomposition

Sm5Ge3 Sm5Bi3 Sm

Computed at

2022-04-18 13:22:35.307318

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: agm003733449).

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 agm003733449
data_agm003733449
_cell_length_a     6.26784
_cell_length_b     8.57559
_cell_length_c     8.29004
_cell_angle_alpha  113.61419
_cell_angle_beta   102.61737
_cell_angle_gamma  107.97258
_cell_volume       357.20150
_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 0.04629 0.20875 0.83807 1.00000
  Sm2 Sm 0.77817 0.71249 0.63527 1.00000
  Sm3 Sm 0.29178 0.62932 0.83807 1.00000
  Sm4 Sm 0.35710 0.92279 0.63527 1.00000
  Sm5 Sm 0.64290 0.07721 0.36473 1.00000
  Sm6 Sm 0.70822 0.37068 0.16193 1.00000
  Sm7 Sm 0.22183 0.28751 0.36473 1.00000
  Sm8 Sm 0.95371 0.79125 0.16193 1.00000
  Ge1 Ge 0.25081 0.00081 0.00162 1.00000
  Ge2 Ge 0.74919 0.99919 0.99838 1.00000
  Bi1 Bi 0.36939 0.61939 0.23878 1.00000
  Bi2 Bi 0.63061 0.38061 0.76122 1.00000
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