Cd3Co(ClF3)2
Alexandria ALEXAlex-ID: agm071558023 · Space group: P4_332 (#212)
Basic Information
Formula
Cd3Co(ClF3)2
Alex-ID
agm071558023
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
971.45
ų
Cell a
9.9039
Å
Cell b
9.9039
Å
Cell c
9.9039
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cd3Co(ClF3)2
Cd
12.00 · 25.0%
Co
4.00 · 8.3%
Cl
8.00 · 16.7%
F
24.00 · 50.0%
Energy & Stability
Energy above hull
0.1389
eV/atom
Formation energy
-2.0772
eV/atom
Corrected total energy
-183.4092
eV
Raw total energy
-175.9132
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.2816
Total magnetisation
12.0000
μB
Additional Information
Prototype ID
AB2C3D6_650_spg212
Decomposition
CdClF CoF2 CdF2
Computed at
2024-09-09 23:57:02.447610
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: agm071558023).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071558023
data_agm071558023
_cell_length_a 9.90391
_cell_length_b 9.90391
_cell_length_c 9.90391
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 971.44842
_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 0.12500 0.35530 0.89470 1.00000
Cd2 Cd 0.37500 0.64470 0.39470 1.00000
Cd3 Cd 0.87500 0.85530 0.60530 1.00000
Cd4 Cd 0.62500 0.14470 0.10530 1.00000
Cd5 Cd 0.89470 0.12500 0.35530 1.00000
Cd6 Cd 0.39470 0.37500 0.64470 1.00000
Cd7 Cd 0.60530 0.87500 0.85530 1.00000
Cd8 Cd 0.10530 0.62500 0.14470 1.00000
Cd9 Cd 0.35530 0.89470 0.12500 1.00000
Cd10 Cd 0.64470 0.39470 0.37500 1.00000
Cd11 Cd 0.85530 0.60530 0.87500 1.00000
Cd12 Cd 0.14470 0.10530 0.62500 1.00000
Co1 Co 0.62500 0.62500 0.62500 1.00000
Co2 Co 0.87500 0.37500 0.12500 1.00000
Co3 Co 0.37500 0.12500 0.87500 1.00000
Co4 Co 0.12500 0.87500 0.37500 1.00000
Cl1 Cl 0.37889 0.37889 0.37889 1.00000
Cl2 Cl 0.12111 0.62111 0.87889 1.00000
Cl3 Cl 0.62111 0.87889 0.12111 1.00000
Cl4 Cl 0.87889 0.12111 0.62111 1.00000
Cl5 Cl 0.62889 0.12889 0.37111 1.00000
Cl6 Cl 0.87111 0.87111 0.87111 1.00000
Cl7 Cl 0.12889 0.37111 0.62889 1.00000
Cl8 Cl 0.37111 0.62889 0.12889 1.00000
F1 F 0.36035 0.33327 0.86730 1.00000
F2 F 0.13965 0.66673 0.36730 1.00000
F3 F 0.63965 0.83327 0.63270 1.00000
F4 F 0.86035 0.16673 0.13270 1.00000
F5 F 0.86730 0.36035 0.33327 1.00000
F6 F 0.36730 0.13965 0.66673 1.00000
F7 F 0.63270 0.63965 0.83327 1.00000
F8 F 0.13270 0.86035 0.16673 1.00000
F9 F 0.33327 0.86730 0.36035 1.00000
F10 F 0.66673 0.36730 0.13965 1.00000
F11 F 0.83327 0.63270 0.63965 1.00000
F12 F 0.16673 0.13270 0.86035 1.00000
F13 F 0.58327 0.11035 0.88270 1.00000
F14 F 0.91673 0.88965 0.38270 1.00000
F15 F 0.08327 0.38965 0.11730 1.00000
F16 F 0.41673 0.61035 0.61730 1.00000
F17 F 0.61035 0.61730 0.41673 1.00000
F18 F 0.38965 0.11730 0.08327 1.00000
F19 F 0.88965 0.38270 0.91673 1.00000
F20 F 0.11035 0.88270 0.58327 1.00000
F21 F 0.11730 0.08327 0.38965 1.00000
F22 F 0.61730 0.41673 0.61035 1.00000
F23 F 0.88270 0.58327 0.11035 1.00000
F24 F 0.38270 0.91673 0.88965 1.00000
