ZrTc2Au
Alexandria ALEXAlex-ID: agm002906825 · Space group: I-42d (#122)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_234_spg122
Zr5Tc24 ZrTc2 ZrAu2
2023-03-27 07:27:58.765908
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002906825).
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 agm002906825
data_agm002906825
_cell_length_a 3.93526
_cell_length_b 3.93526
_cell_length_c 10.20486
_cell_angle_alpha 78.88302
_cell_angle_beta 78.88302
_cell_angle_gamma 90.00000
_cell_volume 152.04626
_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
Au1 Au 0.00000 0.00000 0.00000 1.00000
Au2 Au 0.75000 0.25000 0.50000 1.00000
Tc1 Tc 0.56311 0.12500 0.25000 1.00000
Tc2 Tc 0.18689 0.62500 0.25000 1.00000
Tc3 Tc 0.37500 0.43689 0.75000 1.00000
Tc4 Tc 0.87500 0.81311 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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