Zr2Tc5H2
Alexandria ALEXAlex-ID: agm007359528 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_119_spg12
Zr5Tc24 Tc ZrH2
2025-04-29 16:11:58
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007359528).
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 agm007359528
data_agm007359528
_cell_length_a 4.98701
_cell_length_b 4.98701
_cell_length_c 6.54221
_cell_angle_alpha 80.25912
_cell_angle_beta 99.74088
_cell_angle_gamma 130.60900
_cell_volume 121.36093
_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
Zr1 Zr 0.45970 0.54030 0.26164 1.00000
Zr2 Zr 0.54030 0.45970 0.73836 1.00000
Tc1 Tc 0.26421 0.73579 0.85294 1.00000
Tc2 Tc 0.73579 0.26421 0.14706 1.00000
Tc3 Tc 0.17901 0.82099 0.44017 1.00000
Tc4 Tc 0.82099 0.17901 0.55983 1.00000
Tc5 Tc 0.00000 0.00000 0.00000 1.00000
H1 H 0.21165 0.78835 0.13945 1.00000
H2 H 0.78835 0.21165 0.86055 1.00000
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