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CdFe4F12

Alexandria ALEX

Alex-ID: agm006008481 · Space group: C2/m (#12)

Basic Information

Formula
CdFe4F12
Alex-ID
agm006008481
Elements
3
Sites
17
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
246.55
ų
Cell a
6.8323
Å
Cell b
6.8583
Å
Cell c
6.8583
Å
α angle
108.93
°
β angle
111.96
°
γ angle
107.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdFe4F12
Cd
1.00 · 5.9%
Fe
4.00 · 23.5%
F
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0333
eV/atom
Formation energy
-2.6770
eV/atom
Corrected total energy
-97.3298
eV
Raw total energy
-86.3978
eV

Electronic Structure

Indirect band gap
1.1084
eV
Direct band gap
1.1206
eV
DOS at Fermi level
-0.0121
Total magnetisation
18.0000
μB

Additional Information

Prototype ID

AB4C12_21_spg71

Decomposition

FeF2 FeF3 CdF2

Computed at

2023-08-08 10:46:19.975077

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: agm006008481).

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 agm006008481
data_agm006008481
_cell_length_a     6.83234
_cell_length_b     6.85828
_cell_length_c     6.85827
_cell_angle_alpha  108.93228
_cell_angle_beta   111.95655
_cell_angle_gamma  107.71065
_cell_volume       246.54716
_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 0.50000 0.50000 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Fe3 Fe 0.00000 0.00000 0.50000 1.00000
  Fe4 Fe 0.50000 0.50000 0.50000 1.00000
  F1 F 0.17555 0.72304 0.92836 1.00000
  F2 F 0.05385 0.75202 0.30183 1.00000
  F3 F 0.40128 0.72296 0.67832 1.00000
  F4 F 0.28727 0.08930 0.78591 1.00000
  F5 F 0.71272 0.49863 0.80202 1.00000
  F6 F 0.17556 0.24720 0.45252 1.00000
  F7 F 0.82444 0.75280 0.54748 1.00000
  F8 F 0.71273 0.91070 0.21409 1.00000
  F9 F 0.28728 0.50136 0.19798 1.00000
  F10 F 0.59872 0.27704 0.32168 1.00000
  F11 F 0.94615 0.24798 0.69817 1.00000
  F12 F 0.82445 0.27696 0.07164 1.00000
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