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K2NbAgSe4

Alexandria ALEX

Alex-ID: agm020055706 · Space group: Fddd (#70)

Basic Information

Formula
K2NbAgSe4
Alex-ID
agm020055706
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
507.44
ų
Cell a
13.8277
Å
Cell b
12.3575
Å
Cell c
7.5670
Å
α angle
84.24
°
β angle
62.77
°
γ angle
32.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2NbAgSe4
K
4.00 · 25.0%
Nb
2.00 · 12.5%
Ag
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9180
eV/atom
Corrected total energy
-72.8640
eV
Raw total energy
-72.8640
eV

Electronic Structure

Indirect band gap
1.7026
eV
Direct band gap
1.7370
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_489_spg70

Decomposition

K2NbAgSe4

Computed at

2024-10-27 01:50:47.115204

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: agm020055706).

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 agm020055706
data_agm020055706
_cell_length_a     13.82769
_cell_length_b     12.35749
_cell_length_c     7.56700
_cell_angle_alpha  84.24235
_cell_angle_beta   62.76891
_cell_angle_gamma  32.98874
_cell_volume       507.44176
_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 0.43116 0.43116 0.06884 1.00000
  K2 K 0.81884 0.81884 0.18116 1.00000
  K3 K 0.06884 0.06884 0.43116 1.00000
  K4 K 0.18116 0.18116 0.81884 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.25000 0.25000 0.25000 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Ag2 Ag 0.75000 0.75000 0.75000 1.00000
  Se1 Se 0.73480 0.38408 0.05415 1.00000
  Se2 Se 0.82696 0.05415 0.38408 1.00000
  Se3 Se 0.05415 0.82696 0.73480 1.00000
  Se4 Se 0.38408 0.73480 0.82696 1.00000
  Se5 Se 0.51520 0.86592 0.19585 1.00000
  Se6 Se 0.86592 0.51520 0.42304 1.00000
  Se7 Se 0.19585 0.42304 0.51520 1.00000
  Se8 Se 0.42304 0.19585 0.86592 1.00000
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