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KNb(AgSe2)2

Alexandria ALEX

Alex-ID: agm004774166 · Space group: I222 (#23)

Alexandria Database API

Basic Information

Formula
KNb(AgSe2)2
Alex-ID
agm004774166
Elements
4
Sites
8
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
233.92
ų
Cell a
6.6724
Å
Cell b
6.8159
Å
Cell c
6.8159
Å
α angle
81.61
°
β angle
60.69
°
γ angle
60.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNb(AgSe2)2
K
1.00 · 12.5%
Nb
1.00 · 12.5%
Ag
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0919
eV/atom
Formation energy
-0.5839
eV/atom
Corrected total energy
-35.5083
eV
Raw total energy
-35.5083
eV

Electronic Structure

Indirect band gap
0.4571
eV
Direct band gap
0.4571
eV
DOS at Fermi level
0.0241
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_532_spg1

Decomposition

K2NbAgSe4 NbAg3Se4

Computed at

2022-07-16 16:47:33.014950

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: agm004774166).

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 agm004774166
data_agm004774166
_cell_length_a     6.67242
_cell_length_b     6.81593
_cell_length_c     6.81593
_cell_angle_alpha  81.60872
_cell_angle_beta   60.69411
_cell_angle_gamma  60.69411
_cell_volume       233.91970
_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 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.50000 0.66451 0.33549 1.00000
  Ag2 Ag 0.50000 0.33549 0.66451 1.00000
  Se1 Se 0.61658 0.53047 0.85334 1.00000
  Se2 Se 0.38342 0.14666 0.46953 1.00000
  Se3 Se 0.00038 0.46953 0.14666 1.00000
  Se4 Se 0.99962 0.85334 0.53047 1.00000
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