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CsAgF4

Alexandria ALEX

Alex-ID: agm079745065 · Space group: P1 (#1)

Basic Information

Formula
CsAgF4
Alex-ID
agm079745065
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
156.74
ų
Cell a
4.7251
Å
Cell b
5.8357
Å
Cell c
5.9821
Å
α angle
72.79
°
β angle
84.97
°
γ angle
85.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAgF4
Cs
1.00 · 16.7%
Ag
1.00 · 16.7%
F
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0379
eV/atom
Formation energy
-2.0060
eV/atom
Corrected total energy
-21.4258
eV
Raw total energy
-21.4258
eV

Electronic Structure

Indirect band gap
1.8727
eV
Direct band gap
1.9067
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1359_spg6

Decomposition

CsAgF4

Computed at

2025-04-15 01:06:52

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: agm079745065).

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 agm079745065
data_agm079745065
_cell_length_a     4.72506
_cell_length_b     5.83571
_cell_length_c     5.98212
_cell_angle_alpha  72.79489
_cell_angle_beta   84.97304
_cell_angle_gamma  85.58341
_cell_volume       156.73771
_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 0.62447 0.41939 0.42660 1.00000
  Ag1 Ag 0.97892 0.01553 0.01375 1.00000
  F1 F 0.16268 0.10703 0.69685 1.00000
  F2 F 0.78694 0.93168 0.32778 1.00000
  F3 F 0.75501 0.32115 0.93822 1.00000
  F4 F 0.19198 0.70521 0.09681 1.00000
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