ZrSc(CuH4)2
Alexandria ALEXAlex-ID: agm007397809 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_282_spg2
Zr4H15 ScH3 Cu CuH4
2024-08-08 00:35:21.697331
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007397809).
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 agm007397809
data_agm007397809
_cell_length_a 5.06085
_cell_length_b 5.06085
_cell_length_c 5.37042
_cell_angle_alpha 76.70287
_cell_angle_beta 76.70287
_cell_angle_gamma 47.25543
_cell_volume 97.77890
_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 0.50000 0.50000 0.00000 1.00000
Sc1 Sc 0.00000 0.00000 0.50000 1.00000
Cu1 Cu 0.76980 0.76980 0.16941 1.00000
Cu2 Cu 0.23020 0.23020 0.83059 1.00000
H1 H 0.91535 0.91535 0.90506 1.00000
H2 H 0.59721 0.13045 0.31336 1.00000
H3 H 0.08465 0.08465 0.09494 1.00000
H4 H 0.13045 0.59721 0.31336 1.00000
H5 H 0.86955 0.40279 0.68664 1.00000
H6 H 0.58870 0.58870 0.32020 1.00000
H7 H 0.41130 0.41130 0.67980 1.00000
H8 H 0.40279 0.86955 0.68664 1.00000
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