TcHI3
Alexandria ALEXAlex-ID: agm005774197 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_8099_spg15
H6I Tc4H3 TcI4
2023-07-09 11:11:14.660736
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005774197).
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 agm005774197
data_agm005774197
_cell_length_a 10.79400
_cell_length_b 10.79400
_cell_length_c 7.71536
_cell_angle_alpha 79.94764
_cell_angle_beta 79.94764
_cell_angle_gamma 92.61012
_cell_volume 868.85030
_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 0.07034 0.92966 0.75000 1.00000
Tc2 Tc 0.92966 0.07034 0.25000 1.00000
Tc3 Tc 0.93005 0.06995 0.75000 1.00000
Tc4 Tc 0.06995 0.93005 0.25000 1.00000
H1 H 0.59632 0.40082 0.99220 1.00000
H2 H 0.59918 0.40368 0.50780 1.00000
H3 H 0.40368 0.59918 0.00780 1.00000
H4 H 0.40082 0.59632 0.49220 1.00000
I1 I 0.23965 0.00633 0.43981 1.00000
I2 I 0.99367 0.76035 0.06019 1.00000
I3 I 0.76035 0.99367 0.56019 1.00000
I4 I 0.00633 0.23965 0.93981 1.00000
I5 I 0.75908 0.99662 0.05958 1.00000
I6 I 0.00338 0.24092 0.44042 1.00000
I7 I 0.24092 0.00338 0.94042 1.00000
I8 I 0.99662 0.75908 0.55958 1.00000
I9 I 0.48409 0.29282 0.55356 1.00000
I10 I 0.70718 0.51591 0.94644 1.00000
I11 I 0.51591 0.70718 0.44644 1.00000
I12 I 0.29282 0.48409 0.05356 1.00000
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