ZrTc2I
Alexandria ALEXAlex-ID: agm002906831 · Space group: I-42d (#122)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_185_spg122
Zr5Tc24 ZrTc2 ZrI3
2023-03-27 07:25:51.958046
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002906831).
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 agm002906831
data_agm002906831
_cell_length_a 7.65286
_cell_length_b 7.65286
_cell_length_c 6.07120
_cell_angle_alpha 50.93074
_cell_angle_beta 50.93074
_cell_angle_gamma 90.00000
_cell_volume 161.20453
_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
I1 I 0.00000 0.00000 0.00000 1.00000
I2 I 0.75000 0.25000 0.50000 1.00000
Tc1 Tc 0.62445 0.12500 0.25000 1.00000
Tc2 Tc 0.12555 0.62500 0.25000 1.00000
Tc3 Tc 0.37500 0.37555 0.75000 1.00000
Tc4 Tc 0.87500 0.87445 0.75000 1.00000
Zr1 Zr 0.50000 0.50000 0.00000 1.00000
Zr2 Zr 0.25000 0.75000 0.50000 1.00000
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