Ta3H9O2
Alexandria ALEXAlex-ID: agm006190965 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C9_1234_spg1
TaH5 TaH2 Ta2O5
2024-02-02 06:47:54
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006190965).
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
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# CIF generated by HEAS from Alexandria entry agm006190965
data_agm006190965
_cell_length_a 3.24774
_cell_length_b 2.99290
_cell_length_c 13.64380
_cell_angle_alpha 99.57618
_cell_angle_beta 90.51659
_cell_angle_gamma 118.51504
_cell_volume 114.30828
_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
O1 O 0.38075 0.73733 0.61381 1.00000
O2 O 0.66844 0.22680 0.39841 1.00000
Ta1 Ta 0.27428 0.46046 0.31559 1.00000
Ta2 Ta 0.93764 0.93770 0.94884 1.00000
Ta3 Ta 0.76660 0.49000 0.69474 1.00000
H1 H 0.87110 0.71954 0.26362 1.00000
H2 H 0.15936 0.29995 0.18354 1.00000
H3 H 0.54799 0.23388 0.89975 1.00000
H4 H 0.06609 0.62737 0.83491 1.00000
H5 H 0.62936 0.77041 0.81904 1.00000
H6 H 0.41489 0.96773 0.23006 1.00000
H7 H 0.14788 0.21408 0.74381 1.00000
H8 H 0.79222 0.58271 0.05078 1.00000
H9 H 0.34340 0.73206 0.00310 1.00000
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