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KAgSe4

Alexandria ALEX

Alex-ID: agm005823908 · Space group: I4_1/amd (#141)

Basic Information

Formula
KAgSe4
Alex-ID
agm005823908
Elements
3
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
369.72
ų
Cell a
5.8998
Å
Cell b
5.8998
Å
Cell c
11.4116
Å
α angle
104.98
°
β angle
104.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAgSe4
K
2.00 · 16.7%
Ag
2.00 · 16.7%
Se
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1113
eV/atom
Formation energy
-0.2589
eV/atom
Corrected total energy
-38.9387
eV
Raw total energy
-38.9387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0470
eV
DOS at Fermi level
4.3099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_753_spg141

Decomposition

K2Se5 KAg3Se2 Se

Computed at

2023-07-28 16:39:02.934534

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: agm005823908).

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 agm005823908
data_agm005823908
_cell_length_a     5.89981
_cell_length_b     5.89981
_cell_length_c     11.41163
_cell_angle_alpha  104.98104
_cell_angle_beta   104.98109
_cell_angle_gamma  90.00000
_cell_volume       369.71866
_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 0.87500 0.62500 0.25000 1.00000
  K2 K 0.12500 0.37500 0.75000 1.00000
  Ag1 Ag 0.37500 0.12500 0.25000 1.00000
  Ag2 Ag 0.62500 0.87500 0.75000 1.00000
  Se1 Se 0.28086 0.72635 0.06169 1.00000
  Se2 Se 0.28083 0.33534 0.06169 1.00000
  Se3 Se 0.83534 0.78086 0.56169 1.00000
  Se4 Se 0.22635 0.78083 0.56169 1.00000
  Se5 Se 0.71914 0.27365 0.93831 1.00000
  Se6 Se 0.71917 0.66466 0.93831 1.00000
  Se7 Se 0.16466 0.21914 0.43831 1.00000
  Se8 Se 0.77365 0.21917 0.43831 1.00000
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