Zr4SnH2
Alexandria ALEXAlex-ID: agm003453084 · Space group: I-42d (#122)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_1258_spg122
Zr5Sn3 Zr ZrH2
2022-02-17 17:03:05.954179
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003453084).
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 agm003453084
data_agm003453084
_cell_length_a 7.08302
_cell_length_b 7.08238
_cell_length_c 7.02840
_cell_angle_alpha 102.47605
_cell_angle_beta 102.48156
_cell_angle_gamma 124.82412
_cell_volume 255.99792
_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 0.94994 0.19358 0.37671 1.00000
Zr2 Zr 0.43695 0.55874 0.26116 1.00000
Zr3 Zr 0.81692 0.57331 0.62331 1.00000
Zr4 Zr 0.80876 0.18693 0.76117 1.00000
Zr5 Zr 0.42584 0.04765 0.23877 1.00000
Zr6 Zr 0.29763 0.17586 0.73886 1.00000
Zr7 Zr 0.44349 0.69993 0.87666 1.00000
Zr8 Zr 0.82322 0.56671 0.12331 1.00000
Sn1 Sn 0.25110 0.75113 0.49999 1.00000
Sn2 Sn 0.00101 0.00099 0.00002 1.00000
H1 H 0.67607 0.37362 0.80204 1.00000
H2 H 0.57153 0.87395 0.19791 1.00000
H3 H 0.62359 0.42606 0.30211 1.00000
H4 H 0.12394 0.32153 0.69798 1.00000
Get direct link