TiH6C
Alexandria ALEXAlex-ID: agm079227410 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_285_spg10
TiH2 H4C
2025-06-26 19:33:35
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079227410).
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 agm079227410
data_agm079227410
_cell_length_a 3.27073
_cell_length_b 6.20133
_cell_length_c 4.92291
_cell_angle_alpha 47.16114
_cell_angle_beta 49.31902
_cell_angle_gamma 59.92265
_cell_volume 55.22221
_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 0.74765 0.87969 0.73082 1.00000
H1 H 0.48151 0.81474 0.55924 1.00000
H2 H 0.57073 0.39970 0.09901 1.00000
H3 H 0.24192 0.78884 0.31218 1.00000
H4 H 0.01764 0.01482 0.84422 1.00000
H5 H 0.29084 0.33003 0.93726 1.00000
H6 H 0.77926 0.43705 0.33482 1.00000
C1 C 0.87045 0.33514 0.18246 1.00000
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