Ba2MoCl5O
Alexandria ALEXAlex-ID: agm005167646 · Space group: I4mm (#107)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_207_spg107
MoCl2 BaCl2 MoO2
2023-01-17 17:11:35.614369
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005167646).
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 agm005167646
data_agm005167646
_cell_length_a 6.91769
_cell_length_b 6.91769
_cell_length_c 6.91769
_cell_angle_alpha 87.32962
_cell_angle_beta 121.55353
_cell_angle_gamma 121.55353
_cell_volume 228.31621
_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
Ba1 Ba 0.50000 0.25113 0.75113 1.00000
Ba2 Ba 0.50000 0.75113 0.25113 1.00000
Mo1 Mo 0.00000 0.97954 0.97954 1.00000
Cl1 Cl 0.51824 0.25780 0.25780 1.00000
Cl2 Cl 0.48176 0.73955 0.73955 1.00000
Cl3 Cl 0.00000 0.73955 0.25780 1.00000
Cl4 Cl 0.00000 0.25780 0.73955 1.00000
Cl5 Cl 1.00000 0.24152 0.24152 1.00000
O1 O 0.00000 0.78203 0.78203 1.00000
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