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Sm4Te3S2

Alexandria ALEX

Alex-ID: agm005659501 · Space group: C2/m (#12)

Basic Information

Formula
Sm4Te3S2
Alex-ID
agm005659501
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.27
ų
Cell a
4.0392
Å
Cell b
7.4521
Å
Cell c
9.2554
Å
α angle
99.41
°
β angle
90.00
°
γ angle
105.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Te3S2
Sm
4.00 · 44.4%
Te
3.00 · 33.3%
S
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0521
eV/atom
Formation energy
-1.7962
eV/atom
Corrected total energy
-52.7399
eV
Raw total energy
-51.4129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1263
eV
DOS at Fermi level
2.9193
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_353_spg12

Decomposition

Sm3Te4 Sm5S6 Sm2TeS

Computed at

2023-06-29 01:16:58.028533

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: agm005659501).

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 agm005659501
data_agm005659501
_cell_length_a     4.03922
_cell_length_b     7.45207
_cell_length_c     9.25542
_cell_angle_alpha  99.40899
_cell_angle_beta   90.00000
_cell_angle_gamma  105.72459
_cell_volume       264.27158
_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 0.66530 0.33060 0.10831 1.00000
  Sm2 Sm 0.07529 0.15058 0.68122 1.00000
  Sm3 Sm 0.92471 0.84942 0.31878 1.00000
  Sm4 Sm 0.33470 0.66940 0.89169 1.00000
  Te1 Te 0.39664 0.79327 0.58562 1.00000
  Te2 Te 0.00000 0.00000 0.00000 1.00000
  Te3 Te 0.60336 0.20673 0.41438 1.00000
  S1 S 0.29817 0.59635 0.18466 1.00000
  S2 S 0.70183 0.40365 0.81534 1.00000
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