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CdF2

Alexandria ALEX

Alex-ID: agm076463992 · Space group: C2 (#5)

Basic Information

Formula
CdF2
Alex-ID
agm076463992
Elements
2
Sites
18
Space group
C2 (#5)
Crystal system
monoclinic
Volume
251.25
ų
Cell a
3.8779
Å
Cell b
3.8779
Å
Cell c
16.7372
Å
α angle
87.60
°
β angle
92.40
°
γ angle
90.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdF2
Cd
6.00 · 33.3%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-2.4777
eV/atom
Corrected total energy
-67.1869
eV
Raw total energy
-67.1869
eV

Electronic Structure

Indirect band gap
2.8570
eV
Direct band gap
2.9816
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_9047_spg11

Decomposition

CdF2

Computed at

2025-01-14 13:10:45

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: agm076463992).

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 agm076463992
data_agm076463992
_cell_length_a     3.87787
_cell_length_b     3.87787
_cell_length_c     16.73722
_cell_angle_alpha  87.60100
_cell_angle_beta   92.39900
_cell_angle_gamma  90.09828
_cell_volume       251.25131
_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 0.11848 0.44985 0.40854 1.00000
  Cd2 Cd 0.05865 0.52699 0.08196 1.00000
  Cd3 Cd 0.99743 0.58993 0.75397 1.00000
  Cd4 Cd 0.52699 0.05865 0.91804 1.00000
  Cd5 Cd 0.44985 0.11848 0.59146 1.00000
  Cd6 Cd 0.58993 0.99743 0.24603 1.00000
  F1 F 0.96967 0.10646 0.66475 1.00000
  F2 F 0.60309 0.48683 0.32302 1.00000
  F3 F 0.04176 0.04176 0.00000 1.00000
  F4 F 0.07587 0.01138 0.16724 1.00000
  F5 F 0.51147 0.57454 0.83812 1.00000
  F6 F 0.64627 0.18671 0.46953 1.00000
  F7 F 0.01138 0.07587 0.83276 1.00000
  F8 F 0.57454 0.51147 0.16188 1.00000
  F9 F 0.18671 0.64627 0.53047 1.00000
  F10 F 0.10646 0.96967 0.33525 1.00000
  F11 F 0.48683 0.60309 0.67698 1.00000
  F12 F 0.54213 0.54213 0.00000 1.00000
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