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Sm2SnSb

Alexandria ALEX

Alex-ID: agm005755317 · Space group: Cmcm (#63)

Basic Information

Formula
Sm2SnSb
Alex-ID
agm005755317
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
244.41
ų
Cell a
4.4007
Å
Cell b
4.5631
Å
Cell c
12.3832
Å
α angle
100.62
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2SnSb
Sm
4.00 · 50.0%
Sn
2.00 · 25.0%
Sb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-0.9664
eV/atom
Corrected total energy
-42.8760
eV
Raw total energy
-42.8760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0327
eV
DOS at Fermi level
3.4061
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2711_spg63

Decomposition

SmSn SmSb

Computed at

2023-07-13 13:52:53.060583

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: agm005755317).

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 agm005755317
data_agm005755317
_cell_length_a     4.40065
_cell_length_b     4.56312
_cell_length_c     12.38317
_cell_angle_alpha  100.61723
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       244.40530
_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 0.68383 0.36766 1.00000
  Sm2 Sm 0.25000 0.31617 0.63234 1.00000
  Sm3 Sm 0.75000 0.93685 0.87370 1.00000
  Sm4 Sm 0.25000 0.06315 0.12630 1.00000
  Sn1 Sn 0.25000 0.45489 0.90977 1.00000
  Sn2 Sn 0.75000 0.54511 0.09023 1.00000
  Sb1 Sb 0.25000 0.18835 0.37669 1.00000
  Sb2 Sb 0.75000 0.81166 0.62331 1.00000
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