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SmAg2TeS4

Alexandria ALEX

Alex-ID: agm004869979 · Space group: C2/c (#15)

Basic Information

Formula
SmAg2TeS4
Alex-ID
agm004869979
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
375.99
ų
Cell a
8.0121
Å
Cell b
8.0121
Å
Cell c
8.1244
Å
α angle
121.13
°
β angle
121.13
°
γ angle
82.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmAg2TeS4
Sm
2.00 · 12.5%
Ag
4.00 · 25.0%
Te
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1124
eV/atom
Formation energy
-0.8908
eV/atom
Corrected total energy
-74.4084
eV
Raw total energy
-69.1007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
3.9447
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_433_spg74

Decomposition

Sm10S19 Ag2Te Ag2TeS3

Computed at

2022-07-19 14:09:28.105490

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: agm004869979).

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 agm004869979
data_agm004869979
_cell_length_a     8.01208
_cell_length_b     8.01208
_cell_length_c     8.12442
_cell_angle_alpha  121.12684
_cell_angle_beta   121.12692
_cell_angle_gamma  82.18414
_cell_volume       375.99029
_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 0.50000 0.00001 1.00000
  Sm2 Sm 1.00000 0.50000 0.49999 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50000 0.00000 0.50000 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Ag4 Ag 0.50000 0.50000 1.00000 1.00000
  Te1 Te 0.50000 0.50000 0.50000 1.00000
  Te2 Te 0.99999 0.00000 1.00000 1.00000
  S1 S 0.22329 0.71875 0.97612 1.00000
  S2 S 0.78125 0.27671 0.52388 1.00000
  S3 S 0.21875 0.72328 0.47612 1.00000
  S4 S 0.77673 0.28125 0.02388 1.00000
  S5 S 0.79466 0.82697 0.06252 1.00000
  S6 S 0.67303 0.70534 0.43748 1.00000
  S7 S 0.32697 0.29467 0.56252 1.00000
  S8 S 0.20533 0.17303 0.93748 1.00000
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