Navigation

HEAS Data Platform · Materials Science Database

Cd3ClF5

Alexandria ALEX

Alex-ID: agm003563243 · Space group: C2/m (#12)

Basic Information

Formula
Cd3ClF5
Alex-ID
agm003563243
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
314.80
ų
Cell a
6.5355
Å
Cell b
6.5355
Å
Cell c
8.6146
Å
α angle
71.22
°
β angle
71.22
°
γ angle
68.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3ClF5
Cd
6.00 · 33.3%
Cl
2.00 · 11.1%
F
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0454
eV/atom
Formation energy
-2.2841
eV/atom
Corrected total energy
-63.3678
eV
Raw total energy
-63.3678
eV

Electronic Structure

Indirect band gap
2.5935
eV
Direct band gap
2.5935
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_191_spg12

Decomposition

CdClF CdF2

Computed at

2022-03-24 21:10:13.331658

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: agm003563243).

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 agm003563243
data_agm003563243
_cell_length_a     6.53545
_cell_length_b     6.53545
_cell_length_c     8.61456
_cell_angle_alpha  71.22060
_cell_angle_beta   71.22060
_cell_angle_gamma  68.22094
_cell_volume       314.79723
_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 0.67049 0.67049 0.83034 1.00000
  Cd2 Cd 0.63916 0.63916 0.30843 1.00000
  Cd3 Cd 0.00000 0.00000 0.00000 1.00000
  Cd4 Cd 0.00000 0.00000 0.50000 1.00000
  Cd5 Cd 0.32951 0.32951 0.16966 1.00000
  Cd6 Cd 0.36084 0.36084 0.69157 1.00000
  Cl1 Cl 0.12457 0.12457 0.68904 1.00000
  Cl2 Cl 0.87543 0.87543 0.31096 1.00000
  F1 F 0.96437 0.34989 0.31884 1.00000
  F2 F 0.31368 0.68632 0.00000 1.00000
  F3 F 0.76687 0.76687 0.02690 1.00000
  F4 F 0.42209 0.42209 0.37695 1.00000
  F5 F 0.57791 0.57791 0.62305 1.00000
  F6 F 0.23313 0.23313 0.97310 1.00000
  F7 F 0.34989 0.96437 0.31884 1.00000
  F8 F 0.68632 0.31368 0.00000 1.00000
  F9 F 0.03563 0.65011 0.68116 1.00000
  F10 F 0.65011 0.03563 0.68116 1.00000
Get direct link