FeCo3(ClF3)2
Alexandria ALEXAlex-ID: agm071490751 · Space group: P4_332 (#212)
Basic Information
Formula
FeCo3(ClF3)2
Alex-ID
agm071490751
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
785.90
ų
Cell a
9.2283
Å
Cell b
9.2283
Å
Cell c
9.2283
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
FeCo3(ClF3)2
Fe
4.00 · 8.3%
Co
12.00 · 25.0%
Cl
8.00 · 16.7%
F
24.00 · 50.0%
Energy & Stability
Energy above hull
0.1746
eV/atom
Formation energy
-1.9836
eV/atom
Corrected total energy
-258.6749
eV
Raw total energy
-225.2549
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.6544
Total magnetisation
52.0000
μB
Additional Information
Prototype ID
AB2C3D6_650_spg212
Decomposition
CoClF CoF2 FeF2
Computed at
2024-09-10 00:02:40.890860
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: agm071490751).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071490751
data_agm071490751
_cell_length_a 9.22831
_cell_length_b 9.22831
_cell_length_c 9.22831
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 785.89912
_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
Fe1 Fe 0.62500 0.62500 0.62500 1.00000
Fe2 Fe 0.87500 0.37500 0.12500 1.00000
Fe3 Fe 0.37500 0.12500 0.87500 1.00000
Fe4 Fe 0.12500 0.87500 0.37500 1.00000
Co1 Co 0.12500 0.37247 0.87753 1.00000
Co2 Co 0.37500 0.62753 0.37753 1.00000
Co3 Co 0.87500 0.87247 0.62247 1.00000
Co4 Co 0.62500 0.12753 0.12247 1.00000
Co5 Co 0.87753 0.12500 0.37247 1.00000
Co6 Co 0.37753 0.37500 0.62753 1.00000
Co7 Co 0.62247 0.87500 0.87247 1.00000
Co8 Co 0.12247 0.62500 0.12753 1.00000
Co9 Co 0.37247 0.87753 0.12500 1.00000
Co10 Co 0.62753 0.37753 0.37500 1.00000
Co11 Co 0.87247 0.62247 0.87500 1.00000
Co12 Co 0.12753 0.12247 0.62500 1.00000
Cl1 Cl 0.88204 0.88204 0.88204 1.00000
Cl2 Cl 0.61796 0.11796 0.38204 1.00000
Cl3 Cl 0.11796 0.38204 0.61796 1.00000
Cl4 Cl 0.38204 0.61796 0.11796 1.00000
Cl5 Cl 0.13204 0.63204 0.86796 1.00000
Cl6 Cl 0.36796 0.36796 0.36796 1.00000
Cl7 Cl 0.63204 0.86796 0.13204 1.00000
Cl8 Cl 0.86796 0.13204 0.63204 1.00000
F1 F 0.35205 0.85275 0.35422 1.00000
F2 F 0.14795 0.14725 0.85422 1.00000
F3 F 0.64795 0.35275 0.14578 1.00000
F4 F 0.85205 0.64725 0.64578 1.00000
F5 F 0.35422 0.35205 0.85275 1.00000
F6 F 0.85422 0.14795 0.14725 1.00000
F7 F 0.14578 0.64795 0.35275 1.00000
F8 F 0.64578 0.85205 0.64725 1.00000
F9 F 0.85275 0.35422 0.35205 1.00000
F10 F 0.14725 0.85422 0.14795 1.00000
F11 F 0.35275 0.14578 0.64795 1.00000
F12 F 0.64725 0.64578 0.85205 1.00000
F13 F 0.10275 0.10205 0.39578 1.00000
F14 F 0.39725 0.89795 0.89578 1.00000
F15 F 0.60275 0.39795 0.60422 1.00000
F16 F 0.89725 0.60205 0.10422 1.00000
F17 F 0.60205 0.10422 0.89725 1.00000
F18 F 0.39795 0.60422 0.60275 1.00000
F19 F 0.89795 0.89578 0.39725 1.00000
F20 F 0.10205 0.39578 0.10275 1.00000
F21 F 0.60422 0.60275 0.39795 1.00000
F22 F 0.10422 0.89725 0.60205 1.00000
F23 F 0.39578 0.10275 0.10205 1.00000
F24 F 0.89578 0.39725 0.89795 1.00000
