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CdO2F3

Alexandria ALEX

Alex-ID: agm005694772 · Space group: C2/m (#12)

Basic Information

Formula
CdO2F3
Alex-ID
agm005694772
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.58
ų
Cell a
4.6070
Å
Cell b
7.1639
Å
Cell c
5.8359
Å
α angle
103.00
°
β angle
113.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdO2F3
Cd
2.00 · 16.7%
O
4.00 · 33.3%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.9230
eV/atom
Formation energy
-0.6805
eV/atom
Corrected total energy
-38.3694
eV
Raw total energy
-35.5602
eV

Electronic Structure

Indirect band gap
0.3439
eV
Direct band gap
0.5142
eV
DOS at Fermi level
0.2161
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C3_425_spg71

Decomposition

O2F CdF2

Computed at

2023-08-24 01:23:39.250057

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: agm005694772).

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 agm005694772
data_agm005694772
_cell_length_a     4.60699
_cell_length_b     7.16387
_cell_length_c     5.83590
_cell_angle_alpha  103.00330
_cell_angle_beta   113.24794
_cell_angle_gamma  90.00000
_cell_volume       171.57979
_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 0.99896 0.25000 1.00000 1.00000
  Cd2 Cd 0.00104 0.75000 0.00000 1.00000
  O1 O 0.32990 0.47196 0.65602 1.00000
  O2 O 0.32612 0.97196 0.65602 1.00000
  O3 O 0.67388 0.02804 0.34398 1.00000
  O4 O 0.67010 0.52804 0.34398 1.00000
  F1 F 0.50084 0.75000 0.00000 1.00000
  F2 F 0.49916 0.25000 1.00000 1.00000
  F3 F 0.86964 0.95073 0.73233 1.00000
  F4 F 0.13731 0.54927 0.26767 1.00000
  F5 F 0.86269 0.45073 0.73233 1.00000
  F6 F 0.13036 0.04927 0.26767 1.00000
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