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KYGeS4

Alexandria ALEX

Alex-ID: agm019280101 · Space group: P2_12_12_1 (#19)

Alexandria Database API

Basic Information

Formula
KYGeS4
Alex-ID
agm019280101
Elements
4
Sites
28
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
741.71
ų
Cell a
6.5395
Å
Cell b
6.7057
Å
Cell c
16.9138
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KYGeS4
K
4.00 · 14.3%
Y
4.00 · 14.3%
Ge
4.00 · 14.3%
S
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-1.6318
eV/atom
Corrected total energy
-160.4596
eV
Raw total energy
-149.8442
eV

Electronic Structure

Indirect band gap
2.3552
eV
Direct band gap
2.3552
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_138_spg62

Decomposition

KYGeS4

Computed at

2024-12-20 16:01:22

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: agm019280101).

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 agm019280101
data_agm019280101
_cell_length_a     6.53953
_cell_length_b     6.70573
_cell_length_c     16.91382
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       741.71024
_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 0.04269 0.99860 0.46639 1.00000
  K2 K 0.45731 0.00140 0.96639 1.00000
  K3 K 0.95731 0.49860 0.03361 1.00000
  K4 K 0.54269 0.50140 0.53361 1.00000
  Y1 Y 0.20742 0.02470 0.72532 1.00000
  Y2 Y 0.70742 0.47530 0.27468 1.00000
  Y3 Y 0.79258 0.52470 0.77468 1.00000
  Y4 Y 0.29258 0.97530 0.22532 1.00000
  Ge1 Ge 0.79466 0.01129 0.16428 1.00000
  Ge2 Ge 0.29466 0.48871 0.83572 1.00000
  Ge3 Ge 0.70534 0.98871 0.66428 1.00000
  Ge4 Ge 0.20534 0.51129 0.33572 1.00000
  S1 S 0.56311 0.48836 0.91417 1.00000
  S2 S 0.59833 0.74025 0.15143 1.00000
  S3 S 0.09322 0.58201 0.21438 1.00000
  S4 S 0.43887 0.74826 0.35780 1.00000
  S5 S 0.40678 0.41799 0.71438 1.00000
  S6 S 0.40167 0.24025 0.34857 1.00000
  S7 S 0.90167 0.25975 0.65143 1.00000
  S8 S 0.59322 0.91799 0.78562 1.00000
  S9 S 0.93689 0.51164 0.41417 1.00000
  S10 S 0.56113 0.24826 0.14220 1.00000
  S11 S 0.06311 0.01164 0.08583 1.00000
  S12 S 0.06113 0.25174 0.85780 1.00000
  S13 S 0.09833 0.75975 0.84857 1.00000
  S14 S 0.93887 0.75174 0.64220 1.00000
  S15 S 0.43689 0.98836 0.58583 1.00000
  S16 S 0.90678 0.08201 0.28562 1.00000
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