TiH3
Alexandria ALEXAlex-ID: agm079398289 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3_2169_spg1
TiH2 H2
2025-05-27 16:06:34
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079398289).
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
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# CIF generated by HEAS from Alexandria entry agm079398289
data_agm079398289
_cell_length_a 5.15669
_cell_length_b 5.01973
_cell_length_c 5.01540
_cell_angle_alpha 102.54791
_cell_angle_beta 119.53224
_cell_angle_gamma 104.20186
_cell_volume 100.31825
_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 0.04074 0.98766 0.38442 1.00000
Ti2 Ti 0.61697 0.67796 0.62017 1.00000
Ti3 Ti 0.98901 0.35420 0.95610 1.00000
Ti4 Ti 0.41742 0.02798 0.09921 1.00000
H1 H 0.80010 0.60078 0.02848 1.00000
H2 H 0.59865 0.77339 0.02944 1.00000
H3 H 0.25125 0.24353 0.82455 1.00000
H4 H 0.43785 0.42603 0.19988 1.00000
H5 H 0.55823 0.27994 0.56729 1.00000
H6 H 0.28985 0.76820 0.27677 1.00000
H7 H 0.76233 0.03235 0.52068 1.00000
H8 H 0.35689 0.88493 0.69133 1.00000
H9 H 0.81345 0.21935 0.17981 1.00000
H10 H 0.19187 0.41452 0.41515 1.00000
H11 H 0.82536 0.66430 0.41559 1.00000
H12 H 0.05002 0.64489 0.79113 1.00000
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