Navigation

HEAS Data Platform · Materials Science Database

Cs2AgF

Alexandria ALEX

Alex-ID: agm002826041 · Space group: I-42d (#122)

Basic Information

Formula
Cs2AgF
Alex-ID
agm002826041
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
369.46
ų
Cell a
8.5991
Å
Cell b
8.5991
Å
Cell c
7.8700
Å
α angle
56.89
°
β angle
56.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2AgF
Cs
4.00 · 50.0%
Ag
2.00 · 25.0%
F
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0804
eV/atom
Formation energy
-1.3572
eV/atom
Corrected total energy
-22.8271
eV
Raw total energy
-22.8271
eV

Electronic Structure

Indirect band gap
1.6299
eV
Direct band gap
1.8770
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_33_spg122

Decomposition

Cs Ag CsF

Computed at

2017-03-12 00:11:06

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: agm002826041).

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 agm002826041
data_agm002826041
_cell_length_a     8.59911
_cell_length_b     8.59911
_cell_length_c     7.87002
_cell_angle_alpha  56.88503
_cell_angle_beta   56.88503
_cell_angle_gamma  90.00000
_cell_volume       369.46334
_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 0.53706 0.12500 0.25000 1.00000
  Cs2 Cs 0.21294 0.62500 0.25000 1.00000
  Cs3 Cs 0.37500 0.46294 0.75000 1.00000
  Cs4 Cs 0.87500 0.78706 0.75000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.75000 0.25000 0.50000 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
  F2 F 0.25000 0.75000 0.50000 1.00000
Get direct link