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CdOF

Alexandria ALEX

Alex-ID: agm005253203 · Space group: Pnma (#62)

Basic Information

Formula
CdOF
Alex-ID
agm005253203
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
163.82
ų
Cell a
3.7666
Å
Cell b
5.7779
Å
Cell c
7.5275
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdOF
Cd
4.00 · 33.3%
O
4.00 · 33.3%
F
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3290
eV/atom
Formation energy
-1.4748
eV/atom
Corrected total energy
-46.9073
eV
Raw total energy
-44.0982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0432
eV
DOS at Fermi level
2.0507
Total magnetisation
4.0001
μB

Additional Information

Prototype ID

ABC_66_spg62

Decomposition

Cd(OF)2 Cd4OF6 CdO

Computed at

2023-05-06 00:50:09.706063

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: agm005253203).

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 agm005253203
data_agm005253203
_cell_length_a     3.76662
_cell_length_b     5.77793
_cell_length_c     7.52746
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       163.82216
_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 0.24976 0.49646 0.13160 1.00000
  Cd2 Cd 0.25024 0.50354 0.63160 1.00000
  Cd3 Cd 0.75024 0.99646 0.36840 1.00000
  Cd4 Cd 0.74976 0.00354 0.86840 1.00000
  O1 O 0.25039 0.74451 0.89486 1.00000
  O2 O 0.24961 0.25549 0.39486 1.00000
  O3 O 0.74961 0.24451 0.60514 1.00000
  O4 O 0.75039 0.75549 0.10514 1.00000
  F1 F 0.74947 0.25639 0.12870 1.00000
  F2 F 0.75053 0.74361 0.62870 1.00000
  F3 F 0.25053 0.75639 0.37130 1.00000
  F4 F 0.24947 0.24361 0.87130 1.00000
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