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Ag4Cl8F

Alexandria ALEX

Alex-ID: agm097706191 · Space group: P1 (#1)

Basic Information

Formula
Ag4Cl8F
Alex-ID
agm097706191
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
415.34
ų
Cell a
3.9453
Å
Cell b
10.7691
Å
Cell c
12.1289
Å
α angle
125.10
°
β angle
94.57
°
γ angle
80.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4Cl8F
Ag
4.00 · 30.8%
Cl
8.00 · 61.5%
F
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0730
eV/atom
Formation energy
-0.7313
eV/atom
Corrected total energy
-32.3633
eV
Raw total energy
-32.3633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0197
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1812_spg1

Decomposition

AgCl3 AgCl2 AgClF

Computed at

2025-06-15 11:51:58

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: agm097706191).

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 agm097706191
data_agm097706191
_cell_length_a     3.94534
_cell_length_b     10.76906
_cell_length_c     12.12888
_cell_angle_alpha  125.10257
_cell_angle_beta   94.57057
_cell_angle_gamma  80.19694
_cell_volume       415.33938
_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
  Ag1 Ag 0.19056 0.96204 0.98817 1.00000
  Ag2 Ag 0.95730 0.09443 0.45815 1.00000
  Ag3 Ag 0.60296 0.61490 0.22976 1.00000
  Ag4 Ag 0.32845 0.27323 0.23447 1.00000
  Cl1 Cl 0.88862 0.10844 0.21954 1.00000
  Cl2 Cl 0.39814 0.28309 0.55817 1.00000
  Cl3 Cl 0.45729 0.70033 0.51189 1.00000
  Cl4 Cl 0.46431 0.68628 0.02731 1.00000
  Cl5 Cl 0.16511 0.43159 0.14322 1.00000
  Cl6 Cl 0.43017 0.50870 0.82839 1.00000
  Cl7 Cl 0.52276 0.90190 0.38036 1.00000
  Cl8 Cl 0.41268 0.51947 0.52033 1.00000
  F1 F 0.68166 0.91562 0.90025 1.00000
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