PmZr(CuH4)2
Alexandria ALEXAlex-ID: agm007409352 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_14_spg1
PmH3 Zr4H15 Cu CuH4
2024-08-14 07:54:26.489685
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007409352).
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 agm007409352
data_agm007409352
_cell_length_a 6.29651
_cell_length_b 6.29651
_cell_length_c 6.29651
_cell_angle_alpha 43.14149
_cell_angle_beta 43.14149
_cell_angle_gamma 43.14149
_cell_volume 105.82949
_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
Pm1 Pm 0.00000 0.00000 0.00000 1.00000
Zr1 Zr 0.50000 0.50000 0.50000 1.00000
Cu1 Cu 0.22922 0.22922 0.22922 1.00000
Cu2 Cu 0.77078 0.77078 0.77078 1.00000
H1 H 0.13731 0.13731 0.13731 1.00000
H2 H 0.89908 0.45335 0.45335 1.00000
H3 H 0.86269 0.86269 0.86269 1.00000
H4 H 0.45335 0.45335 0.89908 1.00000
H5 H 0.54665 0.54665 0.10092 1.00000
H6 H 0.45335 0.89908 0.45335 1.00000
H7 H 0.54665 0.10092 0.54665 1.00000
H8 H 0.10092 0.54665 0.54665 1.00000
Get direct link