ZrTi(TcH3)2
Alexandria ALEXAlex-ID: agm007695974 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_392_spg2
ZrH2 Tc4H3 Zr4H15 TiH2
2025-04-28 17:57:56
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007695974).
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 agm007695974
data_agm007695974
_cell_length_a 4.54549
_cell_length_b 4.54549
_cell_length_c 5.36645
_cell_angle_alpha 70.46773
_cell_angle_beta 109.53227
_cell_angle_gamma 120.93122
_cell_volume 87.80753
_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
Zr1 Zr 0.00000 0.00000 0.50000 1.00000
Ti1 Ti 0.50000 0.50000 0.00000 1.00000
Tc1 Tc 0.19548 0.80452 0.10461 1.00000
Tc2 Tc 0.80452 0.19548 0.89539 1.00000
H1 H 0.90184 0.58197 0.32397 1.00000
H2 H 0.41803 0.09816 0.32397 1.00000
H3 H 0.57030 0.42970 0.67639 1.00000
H4 H 0.09816 0.41803 0.67603 1.00000
H5 H 0.58197 0.90184 0.67603 1.00000
H6 H 0.42970 0.57030 0.32361 1.00000
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