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K3Sm(ErS3)2

Alexandria ALEX

Alex-ID: agm004643545 · Space group: C2/m (#12)

Basic Information

Formula
K3Sm(ErS3)2
Alex-ID
agm004643545
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
315.70
ų
Cell a
7.0314
Å
Cell b
7.0314
Å
Cell c
7.7370
Å
α angle
98.72
°
β angle
98.72
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Sm(ErS3)2
K
3.00 · 25.0%
Sm
1.00 · 8.3%
Er
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-2.2103
eV/atom
Corrected total energy
-68.4436
eV
Raw total energy
-64.4628
eV

Electronic Structure

Indirect band gap
2.4264
eV
Direct band gap
2.7334
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

KSmS2 KErS2

Computed at

2022-06-30 02:09:20.230015

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: agm004643545).

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 agm004643545
data_agm004643545
_cell_length_a     7.03142
_cell_length_b     7.03142
_cell_length_c     7.73704
_cell_angle_alpha  98.71601
_cell_angle_beta   98.71601
_cell_angle_gamma  120.00006
_cell_volume       315.69622
_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 0.16588 0.83412 0.50000 1.00000
  K2 K 0.83412 0.16588 0.50000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.33323 0.66677 0.00000 1.00000
  Er2 Er 0.66677 0.33323 0.00000 1.00000
  S1 S 0.93270 0.59202 0.79824 1.00000
  S2 S 0.72655 0.72655 0.20177 1.00000
  S3 S 0.06730 0.40798 0.20176 1.00000
  S4 S 0.59202 0.93270 0.79824 1.00000
  S5 S 0.27345 0.27345 0.79823 1.00000
  S6 S 0.40798 0.06730 0.20176 1.00000
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