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KSm2(AgS2)2

Alexandria ALEX

Alex-ID: agm004559892 · Space group: C2/m (#12)

Basic Information

Formula
KSm2(AgS2)2
Alex-ID
agm004559892
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
203.17
ų
Cell a
3.7810
Å
Cell b
7.7109
Å
Cell c
7.9713
Å
α angle
114.78
°
β angle
90.00
°
γ angle
104.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSm2(AgS2)2
K
1.00 · 11.1%
Sm
2.00 · 22.2%
Ag
2.00 · 22.2%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2467
eV/atom
Formation energy
-1.4650
eV/atom
Corrected total energy
-45.9461
eV
Raw total energy
-43.2923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9964
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_207_spg12

Decomposition

KSmS2 KSm2Ag3S5 Sm2S3 Ag

Computed at

2022-06-19 21:28:26.097955

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: agm004559892).

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 agm004559892
data_agm004559892
_cell_length_a     3.78101
_cell_length_b     7.71089
_cell_length_c     7.97133
_cell_angle_alpha  114.77758
_cell_angle_beta   90.00000
_cell_angle_gamma  104.19208
_cell_volume       203.17006
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.87116 0.74231 0.44037 1.00000
  Sm2 Sm 0.12884 0.25769 0.55963 1.00000
  Ag1 Ag 0.31211 0.62422 0.97062 1.00000
  Ag2 Ag 0.68789 0.37578 0.02938 1.00000
  S1 S 0.78459 0.56918 0.70766 1.00000
  S2 S 0.21541 0.43082 0.29234 1.00000
  S3 S 0.46994 0.93988 0.28990 1.00000
  S4 S 0.53006 0.06012 0.71010 1.00000
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