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Cs3K3Ag4

Alexandria ALEX

Alex-ID: agm005686846 · Space group: Amm2 (#38)

Basic Information

Formula
Cs3K3Ag4
Alex-ID
agm005686846
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
469.90
ų
Cell a
5.4213
Å
Cell b
9.3105
Å
Cell c
9.3105
Å
α angle
89.21
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3K3Ag4
Cs
3.00 · 30.0%
K
3.00 · 30.0%
Ag
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0577
eV/atom
Formation energy
0.0521
eV/atom
Corrected total energy
-16.7599
eV
Raw total energy
-16.7599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0224
eV
DOS at Fermi level
6.2192
Total magnetisation
0.0579
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

Cs6K7 K2Ag3 Cs

Computed at

2023-06-29 08:39:53.223685

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: agm005686846).

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 agm005686846
data_agm005686846
_cell_length_a     5.42128
_cell_length_b     9.31051
_cell_length_c     9.31051
_cell_angle_alpha  89.20645
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       469.90149
_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
  Cs1 Cs 0.50000 0.83372 0.16628 1.00000
  Cs2 Cs 0.50000 0.32978 0.33278 1.00000
  Cs3 Cs 0.50000 0.66722 0.67022 1.00000
  K1 K 0.00000 0.49356 0.99607 1.00000
  K2 K 0.00000 0.00393 0.50644 1.00000
  K3 K 0.50000 0.16694 0.83306 1.00000
  Ag1 Ag 0.00000 0.60373 0.39627 1.00000
  Ag2 Ag 0.00000 0.38083 0.61917 1.00000
  Ag3 Ag 0.00000 0.90229 0.88200 1.00000
  Ag4 Ag 0.00000 0.11800 0.09771 1.00000
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