TiCu3(H6Se)2
Alexandria ALEXAlex-ID: agm006646705 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D12_99_spg166
Ti(HSe)2 CuH4 Cu
2024-08-07 18:35:22.377249
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006646705).
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 agm006646705
data_agm006646705
_cell_length_a 5.71149
_cell_length_b 5.71149
_cell_length_c 5.71149
_cell_angle_alpha 71.50691
_cell_angle_beta 71.50691
_cell_angle_gamma 71.50691
_cell_volume 162.63884
_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
Ti1 Ti 0.00000 0.00000 0.00000 1.00000
Cu1 Cu 0.50000 0.00000 0.00000 1.00000
Cu2 Cu 0.00000 0.00000 0.50000 1.00000
Cu3 Cu 0.00000 0.50000 0.00000 1.00000
H1 H 0.76812 0.09831 0.76812 1.00000
H2 H 0.18025 0.54416 0.18025 1.00000
H3 H 0.54416 0.18025 0.18025 1.00000
H4 H 0.09831 0.76812 0.76812 1.00000
H5 H 0.18025 0.18025 0.54416 1.00000
H6 H 0.76812 0.76812 0.09831 1.00000
H7 H 0.23188 0.90169 0.23188 1.00000
H8 H 0.81975 0.45584 0.81975 1.00000
H9 H 0.45584 0.81975 0.81975 1.00000
H10 H 0.90169 0.23188 0.23188 1.00000
H11 H 0.81975 0.81975 0.45584 1.00000
H12 H 0.23188 0.23188 0.90169 1.00000
Se1 Se 0.37248 0.37248 0.37248 1.00000
Se2 Se 0.62752 0.62752 0.62752 1.00000
Get direct link