Cr2Cl3F
Alexandria ALEXAlex-ID: agm005691808 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2412_spg12
Cr2Cl3F
2023-08-17 20:51:39.105244
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005691808).
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
@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…
# CIF generated by HEAS from Alexandria entry agm005691808
data_agm005691808
_cell_length_a 6.50322
_cell_length_b 6.81204
_cell_length_c 7.74688
_cell_angle_alpha 116.08350
_cell_angle_beta 97.26713
_cell_angle_gamma 89.90964
_cell_volume 305.19702
_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
Cr1 Cr 0.00000 0.00000 0.00000 1.00000
Cr2 Cr 0.00000 0.50000 0.00000 1.00000
Cr3 Cr 0.00000 0.00000 0.50000 1.00000
Cr4 Cr 0.00000 0.50000 0.50000 1.00000
Cl1 Cl 0.77771 0.16977 0.83571 1.00000
Cl2 Cl 0.77772 0.66658 0.83575 1.00000
Cl3 Cl 0.77263 0.15936 0.31806 1.00000
Cl4 Cl 0.22737 0.84064 0.68194 1.00000
Cl5 Cl 0.22229 0.83023 0.16429 1.00000
Cl6 Cl 0.22228 0.33342 0.16425 1.00000
F1 F 0.12365 0.31578 0.63192 1.00000
F2 F 0.87635 0.68422 0.36808 1.00000
Get direct link