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Cd4Ag3F12

Alexandria ALEX

Alex-ID: agm003376972 · Space group: Im-3 (#204)

Basic Information

Formula
Cd4Ag3F12
Alex-ID
agm003376972
Elements
3
Sites
19
Space group
Im-3 (#204)
Crystal system
cubic
Volume
316.14
ų
Cell a
7.4330
Å
Cell b
7.4330
Å
Cell c
7.4330
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4Ag3F12
Cd
4.00 · 21.1%
Ag
3.00 · 15.8%
F
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
-2.0432
eV/atom
Corrected total energy
-68.1151
eV
Raw total energy
-68.1151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7773
Total magnetisation
1.0823
μB

Additional Information

Prototype ID

A3B4C12_66_spg204

Decomposition

Ag2F3 AgF CdF2

Computed at

2022-02-09 00:45:46.351108

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: agm003376972).

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 agm003376972
data_agm003376972
_cell_length_a     7.43304
_cell_length_b     7.43304
_cell_length_c     7.43304
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       316.13870
_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
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Cd2 Cd 0.50000 0.50000 0.50000 1.00000
  Cd3 Cd 0.50000 0.00000 0.00000 1.00000
  Cd4 Cd 0.00000 0.50000 0.00000 1.00000
  Ag1 Ag 0.50000 0.00000 0.50000 1.00000
  Ag2 Ag 0.50000 0.50000 0.00000 1.00000
  Ag3 Ag 0.00000 0.50000 0.50000 1.00000
  F1 F 0.68593 0.49353 0.80760 1.00000
  F2 F 0.31407 0.50647 0.19240 1.00000
  F3 F 0.31407 0.12167 0.80760 1.00000
  F4 F 0.49353 0.80760 0.68593 1.00000
  F5 F 0.80760 0.31407 0.12167 1.00000
  F6 F 0.19240 0.31407 0.50647 1.00000
  F7 F 0.12167 0.80760 0.31407 1.00000
  F8 F 0.19240 0.68593 0.87833 1.00000
  F9 F 0.68593 0.87833 0.19240 1.00000
  F10 F 0.50647 0.19240 0.31407 1.00000
  F11 F 0.80760 0.68593 0.49353 1.00000
  F12 F 0.87833 0.19240 0.68593 1.00000
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