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K2GdS9

Alexandria ALEX

Alex-ID: agm101656777 · Space group: P1 (#1)

Basic Information

Formula
K2GdS9
Alex-ID
agm101656777
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
338.18
ų
Cell a
4.1253
Å
Cell b
9.4092
Å
Cell c
9.0603
Å
α angle
105.82
°
β angle
89.11
°
γ angle
91.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2GdS9
K
2.00 · 16.7%
Gd
1.00 · 8.3%
S
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0853
eV/atom
Formation energy
-1.1935
eV/atom
Corrected total energy
-67.7539
eV
Raw total energy
-61.7828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
3.3425
Total magnetisation
6.9479
μB

Additional Information

Prototype ID

AB2C9_251_spg65

Decomposition

Gd10S19 KS5 KS3

Computed at

2025-05-21 11:39:22

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: agm101656777).

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 agm101656777
data_agm101656777
_cell_length_a     4.12527
_cell_length_b     9.40925
_cell_length_c     9.06031
_cell_angle_alpha  105.82425
_cell_angle_beta   89.10771
_cell_angle_gamma  91.76836
_cell_volume       338.18369
_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 0.32740 0.61273 0.28554 1.00000
  K2 K 0.30372 0.39947 0.72580 1.00000
  Gd1 Gd 0.90837 0.95728 0.95039 1.00000
  S1 S 0.39607 0.94030 0.16922 1.00000
  S2 S 0.81992 0.43778 0.02113 1.00000
  S3 S 0.81516 0.57300 0.54461 1.00000
  S4 S 0.62499 0.24960 0.06100 1.00000
  S5 S 0.43555 0.11676 0.85188 1.00000
  S6 S 0.34129 0.11985 0.36638 1.00000
  S7 S 0.41199 0.74301 0.86578 1.00000
  S8 S 0.97994 0.07801 0.49362 1.00000
  S9 S 0.63561 0.77221 0.66465 1.00000
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