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Sm4SnTe3

Alexandria ALEX

Alex-ID: agm026369727 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Sm4SnTe3
Alex-ID
agm026369727
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
251.75
ų
Cell a
7.7358
Å
Cell b
7.7358
Å
Cell c
4.4613
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4SnTe3
Sm
4.00 · 50.0%
Sn
1.00 · 12.5%
Te
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-1.2740
eV/atom
Corrected total energy
-42.5141
eV
Raw total energy
-42.5141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0235
eV
DOS at Fermi level
3.9355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_8_spg65

Decomposition

Sm4SnTe3

Computed at

2024-11-13 17:23:30.748437

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: agm026369727).

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 agm026369727
data_agm026369727
_cell_length_a     7.73575
_cell_length_b     7.73575
_cell_length_c     4.46125
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.44150
_cell_volume       251.74764
_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 0.24068 0.24068 0.00000 1.00000
  Sm2 Sm 0.75932 0.75932 0.00000 1.00000
  Sm3 Sm 0.75602 0.24398 0.50000 1.00000
  Sm4 Sm 0.24398 0.75602 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Te2 Te 0.00000 0.50000 0.00000 1.00000
  Te3 Te 0.50000 0.50000 0.50000 1.00000
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