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KGdGeS4

Alexandria ALEX

Alex-ID: agm005263675 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
KGdGeS4
Alex-ID
agm005263675
Elements
4
Sites
14
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
372.55
ų
Cell a
6.7319
Å
Cell b
6.5957
Å
Cell c
8.7837
Å
α angle
72.79
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KGdGeS4
K
2.00 · 14.3%
Gd
2.00 · 14.3%
Ge
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6405
eV/atom
Corrected total energy
-95.5880
eV
Raw total energy
-90.2804
eV

Electronic Structure

Indirect band gap
1.6430
eV
Direct band gap
1.6494
eV
DOS at Fermi level
0.0000
Total magnetisation
13.9928
μB

Additional Information

Prototype ID

ABCD4_43_spg11

Decomposition

KGdGeS4

Computed at

2022-12-12 10:49:47.653904

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: agm005263675).

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 agm005263675
data_agm005263675
_cell_length_a     6.73189
_cell_length_b     6.59569
_cell_length_c     8.78366
_cell_angle_alpha  72.79356
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       372.55257
_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 0.49049 0.26853 0.93434 1.00000
  K2 K 0.99049 0.73147 0.06566 1.00000
  Gd1 Gd 0.51020 0.22855 0.44875 1.00000
  Gd2 Gd 0.01020 0.77145 0.55125 1.00000
  Ge1 Ge 0.97346 0.22641 0.67369 1.00000
  Ge2 Ge 0.47346 0.77359 0.32631 1.00000
  S1 S 0.40525 0.56751 0.57197 1.00000
  S2 S 0.90525 0.43249 0.42803 1.00000
  S3 S 0.97204 0.42971 0.83225 1.00000
  S4 S 0.47204 0.57029 0.16775 1.00000
  S5 S 0.24428 0.02212 0.70002 1.00000
  S6 S 0.74428 0.97788 0.29998 1.00000
  S7 S 0.23728 0.02307 0.28010 1.00000
  S8 S 0.73728 0.97693 0.71990 1.00000
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