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KAg2GeSe4

Alexandria ALEX

Alex-ID: agm004773365 · Space group: I-42m (#121)

Basic Information

Formula
KAg2GeSe4
Alex-ID
agm004773365
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
214.96
ų
Cell a
6.5839
Å
Cell b
6.5839
Å
Cell c
6.5839
Å
α angle
114.61
°
β angle
114.61
°
γ angle
99.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAg2GeSe4
K
1.00 · 12.5%
Ag
2.00 · 25.0%
Ge
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0224
eV/atom
Formation energy
-0.4097
eV/atom
Corrected total energy
-28.6617
eV
Raw total energy
-28.6617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2932
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_41_spg42

Decomposition

Ag8GeSe6 K2Ag2GeSe4 K2Ge2Se5 Se

Computed at

2022-07-16 16:26:04.591800

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: agm004773365).

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 agm004773365
data_agm004773365
_cell_length_a     6.58392
_cell_length_b     6.58392
_cell_length_c     6.58392
_cell_angle_alpha  114.60897
_cell_angle_beta   114.60897
_cell_angle_gamma  99.62237
_cell_volume       214.95595
_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 0.50000 0.00000 1.00000
  Ag1 Ag 0.75000 0.25000 0.50000 1.00000
  Ag2 Ag 0.25000 0.75000 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.64486 0.64486 0.60691 1.00000
  Se2 Se 0.96206 0.35514 0.00000 1.00000
  Se3 Se 0.35514 0.96206 0.00000 1.00000
  Se4 Se 0.03794 0.03794 0.39309 1.00000
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