ZrAl2H8Se
Alexandria ALEXAlex-ID: agm007489807 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_349_spg148
ZrH2Se AlH3
2024-02-08 09:50:36
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007489807).
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 agm007489807
data_agm007489807
_cell_length_a 5.10176
_cell_length_b 6.02838
_cell_length_c 5.52612
_cell_angle_alpha 81.81916
_cell_angle_beta 112.72809
_cell_angle_gamma 122.78811
_cell_volume 131.29331
_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 0.90401 0.02384 0.02607 1.00000
Al1 Al 0.47753 0.83546 0.33137 1.00000
Al2 Al 0.44729 0.34131 0.82669 1.00000
H1 H 0.82238 0.83006 0.33807 1.00000
H2 H 0.71682 0.26142 0.83513 1.00000
H3 H 0.12328 0.00982 0.81438 1.00000
H4 H 0.29600 0.01210 0.28051 1.00000
H5 H 0.60783 0.91570 0.65458 1.00000
H6 H 0.77808 0.66055 0.93273 1.00000
H7 H 0.30871 0.36931 0.04842 1.00000
H8 H 0.43527 0.85111 0.00262 1.00000
Se1 Se 0.08280 0.38932 0.40944 1.00000
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