MnTlI4
Alexandria ALEXAlex-ID: agm005757414 · Space group: I4_1/amd (#141)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_1184_spg141
Mn(TlI2)2 I MnI2
2023-08-05 02:55:15.358786
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005757414).
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 agm005757414
data_agm005757414
_cell_length_a 9.37867
_cell_length_b 9.37759
_cell_length_c 9.37239
_cell_angle_alpha 77.72619
_cell_angle_beta 77.71891
_cell_angle_gamma 125.10540
_cell_volume 598.30196
_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 0.62501 0.87500 0.75001 1.00000
Mn2 Mn 0.37502 0.12502 0.24999 1.00000
Tl1 Tl 0.87502 0.62501 0.25000 1.00000
Tl2 Tl 0.12497 0.37497 0.75000 1.00000
I1 I 0.27000 0.69870 0.92868 1.00000
I2 I 0.62734 0.69868 0.57131 1.00000
I3 I 0.19870 0.12741 0.07132 1.00000
I4 I 0.73001 0.30129 0.07131 1.00000
I5 I 0.19863 0.76995 0.42873 1.00000
I6 I 0.80128 0.87257 0.92866 1.00000
I7 I 0.37265 0.30131 0.42870 1.00000
I8 I 0.80135 0.23000 0.57129 1.00000
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