Zr3H
Alexandria ALEXAlex-ID: agm079185940 · Space group: I4_1/acd (#142)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3_6280_spg142
ZrH2 Zr
2025-05-28 06:34:32
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079185940).
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 agm079185940
data_agm079185940
_cell_length_a 9.07836
_cell_length_b 9.07836
_cell_length_c 9.07836
_cell_angle_alpha 109.40064
_cell_angle_beta 109.40064
_cell_angle_gamma 109.61247
_cell_volume 575.96704
_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 0.24047 0.19758 0.20414 1.00000
Zr2 Zr 0.94758 0.24344 0.45711 1.00000
Zr3 Zr 0.99344 0.03633 0.79586 1.00000
Zr4 Zr 0.78633 0.49047 0.54289 1.00000
Zr5 Zr 0.00953 0.71367 0.45711 1.00000
Zr6 Zr 0.30242 0.25953 0.79586 1.00000
Zr7 Zr 0.25656 0.55242 0.54289 1.00000
Zr8 Zr 0.46367 0.50656 0.20414 1.00000
Zr9 Zr 0.50953 0.05242 0.29586 1.00000
Zr10 Zr 0.80242 0.00656 0.04289 1.00000
Zr11 Zr 0.75656 0.21367 0.70414 1.00000
Zr12 Zr 0.96367 0.75953 0.95711 1.00000
Zr13 Zr 0.74047 0.53633 0.04289 1.00000
Zr14 Zr 0.44758 0.99047 0.70414 1.00000
Zr15 Zr 0.49344 0.69758 0.95711 1.00000
Zr16 Zr 0.28633 0.74344 0.29586 1.00000
Zr17 Zr 0.12500 0.00383 0.37883 1.00000
Zr18 Zr 0.75383 0.87500 0.37883 1.00000
Zr19 Zr 0.62500 0.74617 0.62117 1.00000
Zr20 Zr 0.49617 0.37500 0.62117 1.00000
Zr21 Zr 0.62500 0.24617 0.12117 1.00000
Zr22 Zr 0.99617 0.37500 0.12117 1.00000
Zr23 Zr 0.12500 0.50383 0.87883 1.00000
Zr24 Zr 0.25383 0.87500 0.87883 1.00000
H1 H 0.83401 0.83401 0.16803 1.00000
H2 H 0.58401 0.91599 0.50000 1.00000
H3 H 0.66599 0.66599 0.83197 1.00000
H4 H 0.41599 0.08401 0.50000 1.00000
H5 H 0.91599 0.41599 0.33197 1.00000
H6 H 0.16599 0.33401 0.00000 1.00000
H7 H 0.08401 0.58401 0.66803 1.00000
H8 H 0.33401 0.16599 0.00000 1.00000
