Mn2CrCl8
Alexandria ALEXAlex-ID: agm006010097 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C8_331_spg12
MnCl3 CrCl3 MnCl2
2023-09-25 16:34:19
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006010097).
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 agm006010097
data_agm006010097
_cell_length_a 6.13547
_cell_length_b 8.00844
_cell_length_c 8.00844
_cell_angle_alpha 54.15219
_cell_angle_beta 89.29682
_cell_angle_gamma 89.29682
_cell_volume 318.93033
_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
Mn1 Mn 0.58075 0.84773 0.84773 1.00000
Mn2 Mn 0.41925 0.15227 0.15227 1.00000
Cr1 Cr 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.22946 0.84084 0.28892 1.00000
Cl2 Cl 0.22946 0.28892 0.84084 1.00000
Cl3 Cl 0.77054 0.15916 0.71108 1.00000
Cl4 Cl 0.36445 0.30431 0.30431 1.00000
Cl5 Cl 0.77054 0.71108 0.15916 1.00000
Cl6 Cl 0.20367 0.85621 0.85621 1.00000
Cl7 Cl 0.79633 0.14379 0.14379 1.00000
Cl8 Cl 0.63555 0.69569 0.69569 1.00000
Get direct link