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CsK2AgF5

Alexandria ALEX

Alex-ID: agm005178124 · Space group: Immm (#71)

Basic Information

Formula
CsK2AgF5
Alex-ID
agm005178124
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
181.04
ų
Cell a
4.3237
Å
Cell b
6.5300
Å
Cell c
7.5133
Å
α angle
115.76
°
β angle
106.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK2AgF5
Cs
1.00 · 11.1%
K
2.00 · 22.2%
Ag
1.00 · 11.1%
F
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
-2.4765
eV/atom
Corrected total energy
-35.3035
eV
Raw total energy
-35.3035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1762
eV
DOS at Fermi level
4.2303
Total magnetisation
0.7461
μB

Additional Information

Prototype ID

ABC2D5_40_spg71

Decomposition

CsAgF3 KF

Computed at

2023-01-20 12:11:19.022148

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: agm005178124).

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 agm005178124
data_agm005178124
_cell_length_a     4.32365
_cell_length_b     6.52998
_cell_length_c     7.51330
_cell_angle_alpha  115.75739
_cell_angle_beta   106.72229
_cell_angle_gamma  90.00000
_cell_volume       181.03722
_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 0.00000 0.50000 0.00000 1.00000
  K1 K 0.21218 0.21218 0.42437 1.00000
  K2 K 0.78782 0.78782 0.57563 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  F1 F 0.63284 0.89786 0.26568 1.00000
  F2 F 0.36716 0.10214 0.73432 1.00000
  F3 F 0.36716 0.63218 0.73432 1.00000
  F4 F 0.63284 0.36782 0.26568 1.00000
  F5 F 0.00000 0.00000 0.00000 1.00000
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