Tc(I3Br4)2
Alexandria ALEXAlex-ID: agm072999015 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C8_1149_spg1
I2Br IBr TcBr4
2024-10-05 18:49:06.882476
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072999015).
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 agm072999015
data_agm072999015
_cell_length_a 10.81877
_cell_length_b 7.96914
_cell_length_c 12.32472
_cell_angle_alpha 80.77632
_cell_angle_beta 65.27319
_cell_angle_gamma 63.54066
_cell_volume 863.61942
_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
Tc1 Tc 0.99133 0.14178 0.91816 1.00000
I1 I 0.57040 0.34145 0.58091 1.00000
I2 I 0.03593 0.98625 0.71402 1.00000
I3 I 0.09443 0.51304 0.28361 1.00000
I4 I 0.45814 0.17021 0.42148 1.00000
I5 I 0.03485 0.56372 0.05841 1.00000
I6 I 0.69989 0.41115 0.71293 1.00000
Br1 Br 0.76207 0.08990 0.02395 1.00000
Br2 Br 0.23800 0.15721 0.82447 1.00000
Br3 Br 0.72070 0.90056 0.38223 1.00000
Br4 Br 0.92765 0.28933 0.11930 1.00000
Br5 Br 0.86290 0.45863 0.85088 1.00000
Br6 Br 0.29982 0.67877 0.64960 1.00000
Br7 Br 0.15519 0.82049 0.98212 1.00000
Br8 Br 0.14870 0.47751 0.47793 1.00000
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