Ti2Cu3H12Pb
Alexandria ALEXAlex-ID: agm006539732 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D12_99_spg166
CuH4 TiH2 Cu H6Pb
2024-08-07 18:42:07.471650
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006539732).
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 agm006539732
data_agm006539732
_cell_length_a 5.64352
_cell_length_b 5.64352
_cell_length_c 5.64352
_cell_angle_alpha 71.39936
_cell_angle_beta 71.39936
_cell_angle_gamma 71.39936
_cell_volume 156.66247
_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 0.39256 0.39256 0.39256 1.00000
Ti2 Ti 0.60744 0.60744 0.60744 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 0.68688 0.24784 0.68688 1.00000
H2 H 0.16883 0.52953 0.16883 1.00000
H3 H 0.52953 0.16883 0.16883 1.00000
H4 H 0.24784 0.68688 0.68688 1.00000
H5 H 0.16883 0.16883 0.52953 1.00000
H6 H 0.68688 0.68688 0.24784 1.00000
H7 H 0.31312 0.75216 0.31312 1.00000
H8 H 0.83117 0.47047 0.83117 1.00000
H9 H 0.47047 0.83117 0.83117 1.00000
H10 H 0.75216 0.31312 0.31312 1.00000
H11 H 0.83117 0.83117 0.47047 1.00000
H12 H 0.31312 0.31312 0.75216 1.00000
Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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