Navigation

HEAS Data Platform · Materials Science Database

CsAg4F8

Alexandria ALEX

Alex-ID: agm097604876 · Space group: P1 (#1)

Basic Information

Formula
CsAg4F8
Alex-ID
agm097604876
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
247.04
ų
Cell a
4.3844
Å
Cell b
8.2650
Å
Cell c
7.9650
Å
α angle
61.25
°
β angle
78.64
°
γ angle
89.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAg4F8
Cs
1.00 · 7.7%
Ag
4.00 · 30.8%
F
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
-1.6534
eV/atom
Corrected total energy
-45.1202
eV
Raw total energy
-45.1202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1113
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1764_spg1

Decomposition

CsAg7F12 CsAgF3 AgF2

Computed at

2025-06-15 08:46:31

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: agm097604876).

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 agm097604876
data_agm097604876
_cell_length_a     4.38444
_cell_length_b     8.26496
_cell_length_c     7.96498
_cell_angle_alpha  61.24792
_cell_angle_beta   78.64146
_cell_angle_gamma  89.10328
_cell_volume       247.03516
_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 0.87503 0.14184 0.87097 1.00000
  Ag1 Ag 0.29724 0.66663 0.80948 1.00000
  Ag2 Ag 0.76925 0.49231 0.16708 1.00000
  Ag3 Ag 0.21498 0.68025 0.32968 1.00000
  Ag4 Ag 0.25180 0.15411 0.32525 1.00000
  F1 F 0.75799 0.17178 0.31016 1.00000
  F2 F 0.18718 0.39150 0.40413 1.00000
  F3 F 0.03737 0.57024 0.68625 1.00000
  F4 F 0.21058 0.93518 0.63341 1.00000
  F5 F 0.27267 0.97451 0.17948 1.00000
  F6 F 0.71803 0.68013 0.32500 1.00000
  F7 F 0.35682 0.39373 0.00789 1.00000
  F8 F 0.55108 0.74778 0.95122 1.00000
Get direct link