Zr2Ga2H5
Alexandria ALEXAlex-ID: agm007018845 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_238_spg12
Zr4H15 ZrGa3
2024-05-09 20:49:37.524967
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007018845).
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 agm007018845
data_agm007018845
_cell_length_a 3.74117
_cell_length_b 3.94102
_cell_length_c 7.01008
_cell_angle_alpha 74.99521
_cell_angle_beta 74.46470
_cell_angle_gamma 89.98193
_cell_volume 95.92033
_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 0.13278 0.89097 0.73461 1.00000
Zr2 Zr 0.86722 0.10903 0.26539 1.00000
Ga1 Ga 0.43365 0.67115 0.13334 1.00000
Ga2 Ga 0.56635 0.32885 0.86666 1.00000
H1 H 0.29192 0.06995 0.41526 1.00000
H2 H 0.70808 0.93005 0.58474 1.00000
H3 H 0.17310 0.42988 0.65365 1.00000
H4 H 0.82690 0.57012 0.34635 1.00000
H5 H 0.00000 0.00000 0.00000 1.00000
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