K2(TaH3)3
Alexandria ALEXAlex-ID: agm006198101 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C9_653_spg1
K3TaH8 KTaH6 TaH
2024-02-02 02:42:03
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006198101).
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 agm006198101
data_agm006198101
_cell_length_a 4.82992
_cell_length_b 5.14527
_cell_length_c 9.31253
_cell_angle_alpha 106.94125
_cell_angle_beta 104.13057
_cell_angle_gamma 118.65230
_cell_volume 172.77557
_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
K1 K 0.06425 0.27979 0.64063 1.00000
K2 K 0.08933 0.63287 0.36461 1.00000
Ta1 Ta 0.48608 0.71098 0.09482 1.00000
Ta2 Ta 0.06824 0.96093 0.00936 1.00000
Ta3 Ta 0.65970 0.20735 0.91998 1.00000
H1 H 0.65517 0.82119 0.32122 1.00000
H2 H 0.98909 0.05507 0.20785 1.00000
H3 H 0.54493 0.36972 0.10030 1.00000
H4 H 0.15874 0.87123 0.80988 1.00000
H5 H 0.71235 0.87339 0.80893 1.00000
H6 H 0.43616 0.04471 0.20772 1.00000
H7 H 0.49173 0.08030 0.69145 1.00000
H8 H 0.05269 0.54505 0.91026 1.00000
H9 H 0.59154 0.54742 0.91299 1.00000
Get direct link