TiAl2H8Au
Alexandria ALEXAlex-ID: agm007200301 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_394_spg2
AlAu Al2Au AlH9 TiH2
2024-01-28 09:41:27.361858
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007200301).
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 agm007200301
data_agm007200301
_cell_length_a 5.03426
_cell_length_b 7.96520
_cell_length_c 4.48399
_cell_angle_alpha 121.22631
_cell_angle_beta 75.76370
_cell_angle_gamma 133.82828
_cell_volume 109.04163
_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 0.50000 0.00000 0.50000 1.00000
Al1 Al 0.83482 0.58552 0.93417 1.00000
Al2 Al 0.16518 0.41448 0.06583 1.00000
H1 H 0.71758 0.27382 0.96912 1.00000
H2 H 0.70145 0.31983 0.52637 1.00000
H3 H 0.28242 0.72618 0.03088 1.00000
H4 H 0.00811 0.86493 0.55281 1.00000
H5 H 0.99189 0.13507 0.44719 1.00000
H6 H 0.55023 0.49408 0.22557 1.00000
H7 H 0.44977 0.50592 0.77443 1.00000
H8 H 0.29855 0.68017 0.47363 1.00000
Au1 Au 0.00000 0.00000 0.00000 1.00000
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