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CdGaO2F

Alexandria ALEX

Alex-ID: agm005014387 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CdGaO2F
Alex-ID
agm005014387
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
144.57
ų
Cell a
3.4927
Å
Cell b
5.6558
Å
Cell c
8.1339
Å
α angle
115.87
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdGaO2F
Cd
2.00 · 20.0%
Ga
2.00 · 20.0%
O
4.00 · 40.0%
F
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0587
eV/atom
Formation energy
-2.1182
eV/atom
Corrected total energy
-51.7619
eV
Raw total energy
-48.9528
eV

Electronic Structure

Indirect band gap
1.6429
eV
Direct band gap
1.6505
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1714_spg11

Decomposition

Cd4OF6 Cd(GaO2)2 Ga2O3

Computed at

2022-08-04 13:05:46.202642

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: agm005014387).

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 agm005014387
data_agm005014387
_cell_length_a     3.49269
_cell_length_b     5.65583
_cell_length_c     8.13391
_cell_angle_alpha  115.87071
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       144.57495
_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 0.75000 0.27124 0.63687 1.00000
  Cd2 Cd 0.25000 0.72876 0.36313 1.00000
  Ga1 Ga 0.25000 0.90244 0.83904 1.00000
  Ga2 Ga 0.75000 0.09756 0.16096 1.00000
  O1 O 0.75000 0.81741 0.90315 1.00000
  O2 O 0.25000 0.18259 0.09685 1.00000
  O3 O 0.25000 0.04827 0.67438 1.00000
  O4 O 0.75000 0.95173 0.32562 1.00000
  F1 F 0.75000 0.46822 0.36416 1.00000
  F2 F 0.25000 0.53178 0.63584 1.00000
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