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Sm2SnBi

Alexandria ALEX

Alex-ID: agm005755448 · Space group: Cmcm (#63)

Basic Information

Formula
Sm2SnBi
Alex-ID
agm005755448
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
251.18
ų
Cell a
4.4419
Å
Cell b
4.6091
Å
Cell c
12.4832
Å
α angle
100.64
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2SnBi
Sm
4.00 · 50.0%
Sn
2.00 · 25.0%
Bi
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0175
eV/atom
Formation energy
-0.8308
eV/atom
Corrected total energy
-41.3085
eV
Raw total energy
-41.3085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0514
eV
DOS at Fermi level
3.2659
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2711_spg63

Decomposition

SmSn SmBi

Computed at

2023-07-13 13:50:40.122410

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: agm005755448).

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 agm005755448
data_agm005755448
_cell_length_a     4.44192
_cell_length_b     4.60915
_cell_length_c     12.48318
_cell_angle_alpha  100.63864
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.18100
_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 0.75000 0.68104 0.36207 1.00000
  Sm2 Sm 0.25000 0.31896 0.63793 1.00000
  Sm3 Sm 0.75000 0.93821 0.87642 1.00000
  Sm4 Sm 0.25000 0.06179 0.12358 1.00000
  Sn1 Sn 0.25000 0.45481 0.90961 1.00000
  Sn2 Sn 0.75000 0.54519 0.09039 1.00000
  Bi1 Bi 0.25000 0.18901 0.37802 1.00000
  Bi2 Bi 0.75000 0.81099 0.62198 1.00000
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