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CdOF3

Alexandria ALEX

Alex-ID: agm005779437 · Space group: C2/m (#12)

Basic Information

Formula
CdOF3
Alex-ID
agm005779437
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.10
ų
Cell a
3.5262
Å
Cell b
6.1999
Å
Cell c
6.9615
Å
α angle
82.77
°
β angle
104.51
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdOF3
Cd
2.00 · 20.0%
O
2.00 · 20.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1108
eV/atom
Formation energy
-1.6773
eV/atom
Corrected total energy
-37.0598
eV
Raw total energy
-35.6552
eV

Electronic Structure

Indirect band gap
0.0026
eV
Direct band gap
0.0026
eV
DOS at Fermi level
10.5464
Total magnetisation
-0.1939
μB

Additional Information

Prototype ID

ABC3_6963_spg12

Decomposition

OF CdF2

Computed at

2023-07-05 09:49:59.459506

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: agm005779437).

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 agm005779437
data_agm005779437
_cell_length_a     3.52624
_cell_length_b     6.19992
_cell_length_c     6.96152
_cell_angle_alpha  82.77497
_cell_angle_beta   104.50884
_cell_angle_gamma  90.05028
_cell_volume       146.09785
_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 0.21345 0.76895 0.42663 1.00000
  Cd2 Cd 0.78654 0.23105 0.57337 1.00000
  O1 O 0.49047 0.59474 0.98034 1.00000
  O2 O 0.50954 0.40526 0.01966 1.00000
  F1 F 0.04392 0.73284 0.08617 1.00000
  F2 F 0.95609 0.26716 0.91383 1.00000
  F3 F 0.66808 0.98656 0.33444 1.00000
  F4 F 0.33191 0.01343 0.66556 1.00000
  F5 F 0.80317 0.60674 0.60810 1.00000
  F6 F 0.19682 0.39326 0.39190 1.00000
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