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K3AgSe2

Alexandria ALEX

Alex-ID: agm005662076 · Space group: Ibam (#72)

Basic Information

Formula
K3AgSe2
Alex-ID
agm005662076
Elements
3
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
383.39
ų
Cell a
7.6302
Å
Cell b
6.6018
Å
Cell c
9.1313
Å
α angle
111.19
°
β angle
114.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3AgSe2
K
6.00 · 50.0%
Ag
2.00 · 16.7%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0779
eV/atom
Formation energy
-0.8449
eV/atom
Corrected total energy
-36.4168
eV
Raw total energy
-36.4168
eV

Electronic Structure

Indirect band gap
1.1731
eV
Direct band gap
1.1731
eV
DOS at Fermi level
-0.0082
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_17_spg72

Decomposition

K3AgSe2

Computed at

2023-08-18 23:56:50.180821

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: agm005662076).

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 agm005662076
data_agm005662076
_cell_length_a     7.63019
_cell_length_b     6.60175
_cell_length_c     9.13129
_cell_angle_alpha  111.19176
_cell_angle_beta   114.69605
_cell_angle_gamma  90.00000
_cell_volume       383.39388
_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 0.36506 0.67850 0.35701 1.00000
  K2 K 0.63494 0.32150 0.64299 1.00000
  K3 K 0.00806 0.82150 0.64299 1.00000
  K4 K 0.99194 0.17850 0.35701 1.00000
  K5 K 0.50000 0.75000 0.00000 1.00000
  K6 K 0.50000 0.25000 0.00000 1.00000
  Ag1 Ag 0.00000 0.25000 0.00000 1.00000
  Ag2 Ag 0.00000 0.75000 0.00000 1.00000
  Se1 Se 0.32289 0.10998 0.21997 1.00000
  Se2 Se 0.67711 0.89002 0.78003 1.00000
  Se3 Se 0.10292 0.39002 0.78003 1.00000
  Se4 Se 0.89708 0.60998 0.21997 1.00000
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