Ti2H4Se
Alexandria ALEXAlex-ID: agm003457679 · Space group: Fdd2 (#43)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_1212_spg9
Ti(HSe)2 TiH2
2022-02-17 17:13:38.550260
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003457679).
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 agm003457679
data_agm003457679
_cell_length_a 5.51200
_cell_length_b 5.51291
_cell_length_c 6.57349
_cell_angle_alpha 118.63406
_cell_angle_beta 118.63455
_cell_angle_gamma 81.78149
_cell_volume 152.89936
_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 0.67351 0.30577 0.78409 1.00000
Ti2 Ti 0.52159 0.88924 0.21586 1.00000
Ti3 Ti 0.55565 0.42335 0.28413 1.00000
Ti4 Ti 0.13942 0.27163 0.71591 1.00000
H1 H 0.80543 0.14668 0.29360 1.00000
H2 H 0.28803 0.56248 0.05507 1.00000
H3 H 0.85293 0.51167 0.70585 1.00000
H4 H 0.81248 0.03833 0.55503 1.00000
H5 H 0.48295 0.25736 0.44491 1.00000
H6 H 0.50748 0.23329 0.94499 1.00000
H7 H 0.39703 0.55578 0.79409 1.00000
H8 H 0.76186 0.60305 0.20644 1.00000
Se1 Se 0.35089 0.85076 0.50013 1.00000
Se2 Se 0.10075 0.10062 0.99988 1.00000
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