MgInIBr2
Alexandria ALEXAlex-ID: agm005014481 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_1714_spg11
InI MgBr2
2022-07-04 14:14:14.438081
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005014481).
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 agm005014481
data_agm005014481
_cell_length_a 5.65374
_cell_length_b 8.28894
_cell_length_c 9.55343
_cell_angle_alpha 106.66384
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 428.90574
_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
Mg1 Mg 0.25000 0.92413 0.84302 1.00000
Mg2 Mg 0.75000 0.07587 0.15698 1.00000
In1 In 0.75000 0.28632 0.61161 1.00000
In2 In 0.25000 0.71368 0.38839 1.00000
I1 I 0.75000 0.41390 0.29696 1.00000
I2 I 0.25000 0.58610 0.70304 1.00000
Br1 Br 0.75000 0.95439 0.87887 1.00000
Br2 Br 0.25000 0.04561 0.12113 1.00000
Br3 Br 0.25000 0.07989 0.65353 1.00000
Br4 Br 0.75000 0.92011 0.34647 1.00000
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