HfPa5Tc6
Alexandria ALEXAlex-ID: agm006136015 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_53_spg71
Hf3PaTc4 PaTc
2023-09-10 16:16:21.353477
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006136015).
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 agm006136015
data_agm006136015
_cell_length_a 4.81805
_cell_length_b 6.69828
_cell_length_c 8.58519
_cell_angle_alpha 67.88281
_cell_angle_beta 66.79042
_cell_angle_gamma 84.63241
_cell_volume 235.41609
_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
Pa1 Pa 0.71267 0.14971 0.66143 1.00000
Pa2 Pa 0.27247 0.34239 0.35203 1.00000
Pa3 Pa 0.00000 0.50000 0.00000 1.00000
Pa4 Pa 0.72753 0.65761 0.64797 1.00000
Pa5 Pa 0.28733 0.85029 0.33857 1.00000
Hf1 Hf 0.00000 0.00000 0.00000 1.00000
Tc1 Tc 0.79352 0.59800 0.30853 1.00000
Tc2 Tc 0.78786 0.10466 0.31102 1.00000
Tc3 Tc 0.51091 0.74809 0.00277 1.00000
Tc4 Tc 0.48909 0.25191 0.99723 1.00000
Tc5 Tc 0.21214 0.89534 0.68898 1.00000
Tc6 Tc 0.20648 0.40200 0.69147 1.00000
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