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Sm4Sb2Se

Alexandria ALEX

Alex-ID: agm005987362 · Space group: I-42d (#122)

Basic Information

Formula
Sm4Sb2Se
Alex-ID
agm005987362
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
394.00
ų
Cell a
8.0007
Å
Cell b
8.0007
Å
Cell c
8.0007
Å
α angle
110.29
°
β angle
107.84
°
γ angle
110.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Sb2Se
Sm
8.00 · 57.1%
Sb
4.00 · 28.6%
Se
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0692
eV/atom
Formation energy
-1.1689
eV/atom
Corrected total energy
-77.6242
eV
Raw total energy
-77.6242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8735
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C4_39_spg122

Decomposition

Sm5SbSe4 Sm4Sb3Se Sm5Sb3

Computed at

2023-10-15 22:30:18

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: agm005987362).

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 agm005987362
data_agm005987362
_cell_length_a     8.00068
_cell_length_b     8.00068
_cell_length_c     8.00068
_cell_angle_alpha  110.29399
_cell_angle_beta   107.83792
_cell_angle_gamma  110.29399
_cell_volume       393.99865
_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 0.77099 0.26429 0.89098 1.00000
  Sm2 Sm 0.97901 0.61999 0.74330 1.00000
  Sm3 Sm 0.62669 0.73571 0.50670 1.00000
  Sm4 Sm 0.12331 0.38001 0.35902 1.00000
  Sm5 Sm 0.49330 0.11999 0.22901 1.00000
  Sm6 Sm 0.64098 0.76429 0.02099 1.00000
  Sm7 Sm 0.25670 0.23571 0.87669 1.00000
  Sm8 Sm 0.10902 0.88001 0.37331 1.00000
  Sb1 Sb 0.37500 0.86583 0.74083 1.00000
  Sb2 Sb 0.49083 0.36583 0.62500 1.00000
  Sb3 Sb 0.87500 0.13417 0.50917 1.00000
  Sb4 Sb 0.25917 0.63417 0.12500 1.00000
  Se1 Se 0.75000 0.50000 0.25000 1.00000
  Se2 Se 0.00000 0.00000 0.00000 1.00000
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