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CsAg2F4

Alexandria ALEX

Alex-ID: agm003449740 · Space group: Fddd (#70)

Basic Information

Formula
CsAg2F4
Alex-ID
agm003449740
Elements
3
Sites
14
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
291.18
ų
Cell a
7.1069
Å
Cell b
7.1069
Å
Cell c
7.3668
Å
α angle
108.46
°
β angle
108.46
°
γ angle
110.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAg2F4
Cs
2.00 · 14.3%
Ag
4.00 · 28.6%
F
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0597
eV/atom
Formation energy
-1.8186
eV/atom
Corrected total energy
-49.9431
eV
Raw total energy
-49.9431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
7.2346
Total magnetisation
0.9049
μB

Additional Information

Prototype ID

AB2C4_1125_spg15

Decomposition

AgF CsAgF3

Computed at

2022-02-28 18:36:10.910737

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: agm003449740).

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 agm003449740
data_agm003449740
_cell_length_a     7.10688
_cell_length_b     7.10695
_cell_length_c     7.36682
_cell_angle_alpha  108.46187
_cell_angle_beta   108.45896
_cell_angle_gamma  110.10226
_cell_volume       291.18230
_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 0.25000 0.75000 0.50001 1.00000
  Cs2 Cs 0.00002 1.00000 0.99999 1.00000
  Ag1 Ag 0.62498 0.37501 0.75000 1.00000
  Ag2 Ag 0.62499 0.87499 0.24999 1.00000
  Ag3 Ag 0.62499 0.37502 0.25000 1.00000
  Ag4 Ag 0.12500 0.37500 0.75000 1.00000
  F1 F 0.84221 0.21227 0.27913 1.00000
  F2 F 0.40782 0.53774 0.22088 1.00000
  F3 F 0.93311 0.56303 0.72079 1.00000
  F4 F 0.78771 0.15779 0.72087 1.00000
  F5 F 0.43696 0.06687 0.27923 1.00000
  F6 F 0.31688 0.18696 0.77920 1.00000
  F7 F 0.46228 0.59220 0.77913 1.00000
  F8 F 0.81305 0.68313 0.22077 1.00000
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