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Ag7ClF12

Alexandria ALEX

Alex-ID: agm005774864 · Space group: R-3 (#148)

Basic Information

Formula
Ag7ClF12
Alex-ID
agm005774864
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
347.48
ų
Cell a
4.6344
Å
Cell b
9.4320
Å
Cell c
9.4320
Å
α angle
62.63
°
β angle
80.57
°
γ angle
99.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag7ClF12
Ag
7.00 · 35.0%
Cl
1.00 · 5.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1457
eV/atom
Formation energy
-1.2351
eV/atom
Corrected total energy
-62.9610
eV
Raw total energy
-62.9610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
13.4162
Total magnetisation
0.0040
μB

Additional Information

Prototype ID

AB7C12_105_spg148

Decomposition

Ag3(ClF)2 AgF2

Computed at

2023-07-15 19:18:12.713148

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: agm005774864).

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 agm005774864
data_agm005774864
_cell_length_a     4.63443
_cell_length_b     9.43198
_cell_length_c     9.43200
_cell_angle_alpha  62.62878
_cell_angle_beta   80.57325
_cell_angle_gamma  99.42597
_cell_volume       347.47923
_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 0.06076 0.30795 0.12407 1.00000
  Ag2 Ag 0.81517 0.87592 0.43203 1.00000
  Ag3 Ag 0.24720 0.43203 0.69205 1.00000
  Ag4 Ag 0.50000 0.00000 0.00000 1.00000
  Ag5 Ag 0.75280 0.56797 0.30795 1.00000
  Ag6 Ag 0.18483 0.12408 0.56797 1.00000
  Ag7 Ag 0.93924 0.69205 0.87593 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  F1 F 0.78737 0.47215 0.13349 1.00000
  F2 F 0.07914 0.86651 0.60564 1.00000
  F3 F 0.39382 0.19231 0.10713 1.00000
  F4 F 0.49906 0.89287 0.29944 1.00000
  F5 F 0.68478 0.60564 0.52785 1.00000
  F6 F 0.79850 0.29944 0.80769 1.00000
  F7 F 0.20150 0.70056 0.19231 1.00000
  F8 F 0.31522 0.39436 0.47214 1.00000
  F9 F 0.50094 0.10713 0.70056 1.00000
  F10 F 0.60618 0.80769 0.89287 1.00000
  F11 F 0.92086 0.13349 0.39436 1.00000
  F12 F 0.21263 0.52785 0.86651 1.00000
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