ZrPa2Tc9
Alexandria ALEXAlex-ID: agm003540593 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C9_0_spg166
Zr5Tc24 PaTc2 Tc
2022-03-19 05:13:30.597497
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003540593).
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 agm003540593
data_agm003540593
_cell_length_a 5.15227
_cell_length_b 5.15227
_cell_length_c 9.66250
_cell_angle_alpha 74.53727
_cell_angle_beta 74.53727
_cell_angle_gamma 60.00000
_cell_volume 211.34645
_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 0.00000 0.00000 0.00000 1.00000
Pa1 Pa 0.85372 0.85372 0.43884 1.00000
Pa2 Pa 0.14628 0.14628 0.56116 1.00000
Tc1 Tc 0.66405 0.66405 0.00784 1.00000
Tc2 Tc 0.33595 0.33595 0.99216 1.00000
Tc3 Tc 0.50000 0.50000 0.50000 1.00000
Tc4 Tc 0.41622 0.41622 0.24329 1.00000
Tc5 Tc 0.92427 0.41622 0.24329 1.00000
Tc6 Tc 0.41622 0.92427 0.24329 1.00000
Tc7 Tc 0.58378 0.58378 0.75671 1.00000
Tc8 Tc 0.58378 0.07573 0.75671 1.00000
Tc9 Tc 0.07573 0.58378 0.75671 1.00000
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