Ca2ZrCuH8
Alexandria ALEXAlex-ID: agm007254384 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_390_spg2
CaZrH5 CaH10 CaH2 Cu
2024-02-09 02:39:21
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007254384).
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 agm007254384
data_agm007254384
_cell_length_a 3.80356
_cell_length_b 5.43392
_cell_length_c 6.52207
_cell_angle_alpha 114.04408
_cell_angle_beta 107.01963
_cell_angle_gamma 89.40293
_cell_volume 116.79417
_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
Ca1 Ca 0.68100 0.18607 0.36415 1.00000
Ca2 Ca 0.31900 0.81393 0.63585 1.00000
Zr1 Zr 0.00000 0.50000 0.00000 1.00000
Cu1 Cu 0.00000 0.00000 0.00000 1.00000
H1 H 0.86287 0.59087 0.69421 1.00000
H2 H 0.66395 0.82458 0.00115 1.00000
H3 H 0.17084 0.89373 0.30310 1.00000
H4 H 0.13713 0.40913 0.30579 1.00000
H5 H 0.33605 0.17542 0.99885 1.00000
H6 H 0.82916 0.10627 0.69690 1.00000
H7 H 0.60189 0.59525 0.20441 1.00000
H8 H 0.39811 0.40475 0.79559 1.00000
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