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Sm2BiSb

Alexandria ALEX

Alex-ID: agm015473725 · Space group: I4_1/amd (#141)

Basic Information

Formula
Sm2BiSb
Alex-ID
agm015473725
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
260.25
ų
Cell a
7.8204
Å
Cell b
7.8204
Å
Cell c
7.8204
Å
α angle
131.82
°
β angle
131.82
°
γ angle
70.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2BiSb
Sm
4.00 · 50.0%
Bi
2.00 · 25.0%
Sb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-1.0468
eV/atom
Corrected total energy
-43.2752
eV
Raw total energy
-43.2752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
1.4918
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_56_spg141

Decomposition

Sm4BiSb3 Sm4Bi3Sb

Computed at

2025-04-01 18:38:46

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: agm015473725).

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 agm015473725
data_agm015473725
_cell_length_a     7.82043
_cell_length_b     7.82043
_cell_length_c     7.82043
_cell_angle_alpha  131.82268
_cell_angle_beta   131.82268
_cell_angle_gamma  70.50923
_cell_volume       260.25387
_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 0.50290 0.00290 0.50000 1.00000
  Sm2 Sm 0.24710 0.24710 0.00000 1.00000
  Sm3 Sm 0.99710 0.49710 0.50000 1.00000
  Sm4 Sm 0.75290 0.75290 0.00000 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  Bi2 Bi 0.25000 0.75000 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.75000 0.25000 0.50000 1.00000
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