TiCo3H8
Alexandria ALEXAlex-ID: agm007621622 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C8_9_spg139
TiCoH3 CoH H2
2024-03-10 20:07:49.178784
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007621622).
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 agm007621622
data_agm007621622
_cell_length_a 4.12744
_cell_length_b 4.13167
_cell_length_c 4.97311
_cell_angle_alpha 114.50465
_cell_angle_beta 114.43199
_cell_angle_gamma 89.99577
_cell_volume 68.73676
_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 0.00000 0.50000 0.00000 1.00000
Co1 Co 0.50000 0.00000 0.00000 1.00000
Co2 Co 0.25017 0.25017 0.50044 1.00000
Co3 Co 0.74983 0.74983 0.49956 1.00000
H1 H 0.40531 0.36634 0.27087 1.00000
H2 H 0.13453 0.63427 0.72899 1.00000
H3 H 0.59469 0.63366 0.72913 1.00000
H4 H 0.59505 0.09550 0.72914 1.00000
H5 H 0.40495 0.90450 0.27086 1.00000
H6 H 0.86584 0.90527 0.27105 1.00000
H7 H 0.13416 0.09473 0.72895 1.00000
H8 H 0.86547 0.36573 0.27101 1.00000
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