MoIBr5
Alexandria ALEXAlex-ID: agm005807144 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_794_spg2
MoBr5 I
2023-07-14 02:06:20.675004
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005807144).
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
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# CIF generated by HEAS from Alexandria entry agm005807144
data_agm005807144
_cell_length_a 13.21284
_cell_length_b 13.64342
_cell_length_c 15.13475
_cell_angle_alpha 40.57957
_cell_angle_beta 23.39790
_cell_angle_gamma 32.16604
_cell_volume 574.84664
_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
Mo1 Mo 0.00000 0.00000 0.00000 1.00000
Mo2 Mo 0.50000 0.00000 0.50000 1.00000
I1 I 0.49953 0.75266 0.24795 1.00000
I2 I 0.50047 0.24734 0.75205 1.00000
Br1 Br 0.86325 0.76466 0.24961 1.00000
Br2 Br 0.24215 0.06198 0.33639 1.00000
Br3 Br 0.59146 0.73483 0.70764 1.00000
Br4 Br 0.97831 0.96909 0.20798 1.00000
Br5 Br 0.25006 0.55390 0.83753 1.00000
Br6 Br 0.74994 0.44610 0.16247 1.00000
Br7 Br 0.02169 0.03091 0.79202 1.00000
Br8 Br 0.40854 0.26517 0.29236 1.00000
Br9 Br 0.75785 0.93802 0.66361 1.00000
Br10 Br 0.13675 0.23534 0.75039 1.00000
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