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KSm2(BS3)2

Alexandria ALEX

Alex-ID: agm004575484 · Space group: C2/m (#12)

Basic Information

Formula
KSm2(BS3)2
Alex-ID
agm004575484
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.26
ų
Cell a
5.8990
Å
Cell b
8.4596
Å
Cell c
5.9002
Å
α angle
92.03
°
β angle
73.13
°
γ angle
87.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSm2(BS3)2
K
1.00 · 9.1%
Sm
2.00 · 18.2%
B
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0988
eV/atom
Formation energy
-1.6080
eV/atom
Corrected total energy
-66.3570
eV
Raw total energy
-62.3763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4370
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_336_spg12

Decomposition

KBS2 Sm2S3 KB3S5 KB9S8

Computed at

2022-06-23 08:37:15.237598

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: agm004575484).

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 agm004575484
data_agm004575484
_cell_length_a     5.89903
_cell_length_b     8.45965
_cell_length_c     5.90018
_cell_angle_alpha  92.02674
_cell_angle_beta   73.12986
_cell_angle_gamma  87.92667
_cell_volume       281.26143
_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 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.75192 0.50001 0.75193 1.00000
  Sm2 Sm 0.24808 0.49999 0.24807 1.00000
  B1 B 0.23886 0.65876 0.76098 1.00000
  B2 B 0.76114 0.34124 0.23902 1.00000
  S1 S 0.40367 0.75786 0.93439 1.00000
  S2 S 0.74537 0.56201 0.25458 1.00000
  S3 S 0.06549 0.75786 0.59597 1.00000
  S4 S 0.25463 0.43799 0.74542 1.00000
  S5 S 0.93451 0.24214 0.40403 1.00000
  S6 S 0.59633 0.24214 0.06561 1.00000
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