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SmInSb2

Alexandria ALEX

Alex-ID: agm005706451 · Space group: Cmmm (#65)

Basic Information

Formula
SmInSb2
Alex-ID
agm005706451
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
232.45
ų
Cell a
4.3892
Å
Cell b
4.3892
Å
Cell c
12.0661
Å
α angle
90.08
°
β angle
90.08
°
γ angle
89.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmInSb2
Sm
2.00 · 25.0%
In
2.00 · 25.0%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1148
eV/atom
Formation energy
-0.5246
eV/atom
Corrected total energy
-35.6727
eV
Raw total energy
-35.6727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1222
eV
DOS at Fermi level
3.6095
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_938_spg65

Decomposition

InSb SmSb

Computed at

2023-07-12 03:40:39.988566

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: agm005706451).

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 agm005706451
data_agm005706451
_cell_length_a     4.38922
_cell_length_b     4.38922
_cell_length_c     12.06607
_cell_angle_alpha  90.08370
_cell_angle_beta   90.08370
_cell_angle_gamma  89.89413
_cell_volume       232.45476
_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 0.99894 0.99894 0.79570 1.00000
  Sm2 Sm 0.00106 0.00106 0.20430 1.00000
  In1 In 0.24087 0.75913 0.50000 1.00000
  In2 In 0.75913 0.24087 0.50000 1.00000
  Sb1 Sb 0.50130 0.50130 0.28609 1.00000
  Sb2 Sb 0.49870 0.49870 0.71391 1.00000
  Sb3 Sb 0.50000 0.00000 0.00000 1.00000
  Sb4 Sb 0.00000 0.50000 0.00000 1.00000
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