ZrMoCl4
Alexandria ALEXAlex-ID: agm005452658 · Space group: F-43m (#216)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_12_spg216
ZrCl4 Mo
2023-03-19 08:34:50.582717
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005452658).
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 agm005452658
data_agm005452658
_cell_length_a 5.70971
_cell_length_b 5.70971
_cell_length_c 5.70971
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 131.62155
_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
Zr1 Zr 0.00000 0.00000 0.00000 1.00000
Mo1 Mo 0.75000 0.75000 0.75000 1.00000
Cl1 Cl 0.87509 0.37497 0.37497 1.00000
Cl2 Cl 0.37497 0.37497 0.87509 1.00000
Cl3 Cl 0.37497 0.87509 0.37497 1.00000
Cl4 Cl 0.37497 0.37497 0.37497 1.00000
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