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Sm2Y(AgS2)3

Alexandria ALEX

Alex-ID: agm004600367 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Y(AgS2)3
Alex-ID
agm004600367
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.90
ų
Cell a
4.1195
Å
Cell b
9.4659
Å
Cell c
8.0544
Å
α angle
103.31
°
β angle
104.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Y(AgS2)3
Sm
2.00 · 16.7%
Y
1.00 · 8.3%
Ag
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0326
eV/atom
Formation energy
-1.6173
eV/atom
Corrected total energy
-68.6358
eV
Raw total energy
-64.6550
eV

Electronic Structure

Indirect band gap
2.0459
eV
Direct band gap
2.2816
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_305_spg12

Decomposition

YAgS2 SmAgS2

Computed at

2022-06-30 05:38:03.575602

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: agm004600367).

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 agm004600367
data_agm004600367
_cell_length_a     4.11953
_cell_length_b     9.46586
_cell_length_c     8.05442
_cell_angle_alpha  103.30803
_cell_angle_beta   104.81690
_cell_angle_gamma  90.00000
_cell_volume       294.90461
_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 0.83908 0.67881 0.67816 1.00000
  Sm2 Sm 0.16092 0.32119 0.32184 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.83890 0.26302 0.67780 1.00000
  Ag3 Ag 0.16110 0.73698 0.32220 1.00000
  S1 S 0.32364 0.86417 0.64728 1.00000
  S2 S 0.65708 0.53415 0.31415 1.00000
  S3 S 0.67636 0.13583 0.35272 1.00000
  S4 S 0.98283 0.18769 0.96566 1.00000
  S5 S 0.01717 0.81231 0.03434 1.00000
  S6 S 0.34292 0.46585 0.68585 1.00000
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