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Sm3Sb2Te

Alexandria ALEX

Alex-ID: agm005651013 · Space group: Imma (#74)

Basic Information

Formula
Sm3Sb2Te
Alex-ID
agm005651013
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
442.62
ų
Cell a
9.8763
Å
Cell b
8.4808
Å
Cell c
8.4808
Å
α angle
55.98
°
β angle
54.39
°
γ angle
54.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Sb2Te
Sm
6.00 · 50.0%
Sb
4.00 · 33.3%
Te
2.00 · 16.7%

Energy & Stability

Energy above hull
0.4272
eV/atom
Formation energy
-0.8644
eV/atom
Corrected total energy
-61.4863
eV
Raw total energy
-61.4863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
6.2870
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1563_spg74

Decomposition

Sm3Sb2Te

Computed at

2023-08-24 17:10:14.606181

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: agm005651013).

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 agm005651013
data_agm005651013
_cell_length_a     9.87634
_cell_length_b     8.48083
_cell_length_c     8.48083
_cell_angle_alpha  55.97714
_cell_angle_beta   54.38935
_cell_angle_gamma  54.38937
_cell_volume       442.61903
_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 0.00000 0.72210 0.27790 1.00000
  Sm2 Sm 1.00000 0.27790 0.72210 1.00000
  Sm3 Sm 0.50000 0.77790 0.22210 1.00000
  Sm4 Sm 0.50000 0.00000 0.50000 1.00000
  Sm5 Sm 0.50000 0.50000 0.00000 1.00000
  Sm6 Sm 0.50000 0.22210 0.77790 1.00000
  Sb1 Sb 0.24518 0.96854 0.96854 1.00000
  Sb2 Sb 0.31775 0.46854 0.46854 1.00000
  Sb3 Sb 0.68225 0.53146 0.53146 1.00000
  Sb4 Sb 0.75482 0.03146 0.03146 1.00000
  Te1 Te 0.22965 0.25000 0.25000 1.00000
  Te2 Te 0.77035 0.75000 0.75000 1.00000
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