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Sm6Te5S

Alexandria ALEX

Alex-ID: agm003676780 · Space group: C2/m (#12)

Basic Information

Formula
Sm6Te5S
Alex-ID
agm003676780
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
357.73
ų
Cell a
7.5618
Å
Cell b
7.6225
Å
Cell c
7.5995
Å
α angle
59.90
°
β angle
80.47
°
γ angle
70.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Te5S
Sm
6.00 · 50.0%
Te
5.00 · 41.7%
S
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-1.5586
eV/atom
Corrected total energy
-66.8796
eV
Raw total energy
-66.2161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2082
eV
DOS at Fermi level
4.0513
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

SmTe Sm2TeS

Computed at

2022-04-10 04:00:43.335055

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: agm003676780).

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 agm003676780
data_agm003676780
_cell_length_a     7.56184
_cell_length_b     7.62251
_cell_length_c     7.59952
_cell_angle_alpha  59.89988
_cell_angle_beta   80.47265
_cell_angle_gamma  70.72890
_cell_volume       357.73416
_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 0.77764 0.07208 0.29539 1.00000
  Sm2 Sm 0.22236 0.63253 0.29539 1.00000
  Sm3 Sm 0.23324 0.21438 1.00000 1.00000
  Sm4 Sm 0.76676 0.78562 0.00000 1.00000
  Sm5 Sm 0.77764 0.36747 0.70461 1.00000
  Sm6 Sm 0.22236 0.92792 0.70461 1.00000
  Te1 Te 0.50000 0.17820 0.64361 1.00000
  Te2 Te 1.00000 0.33624 0.32753 1.00000
  Te3 Te 0.50000 0.50000 0.00000 1.00000
  Te4 Te 0.00000 0.66376 0.67247 1.00000
  Te5 Te 0.50000 0.82180 0.35639 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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