CaZnAgH6
Alexandria ALEXAlex-ID: agm095944357 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_621_spg1
ZnAg2 Zn7Ag6 CaH10 CaH2
2025-06-11 19:27:38
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm095944357).
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 agm095944357
data_agm095944357
_cell_length_a 5.02349
_cell_length_b 4.39874
_cell_length_c 5.00326
_cell_angle_alpha 108.67671
_cell_angle_beta 89.59169
_cell_angle_gamma 103.86111
_cell_volume 101.39382
_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 0.35417 0.63106 0.50007 1.00000
Zn1 Zn 0.04718 0.98631 0.08763 1.00000
Ag1 Ag 0.69719 0.37883 0.89855 1.00000
H1 H 0.98533 0.66674 0.78383 1.00000
H2 H 0.67022 0.74194 0.17335 1.00000
H3 H 0.70167 0.09261 0.57302 1.00000
H4 H 0.96410 0.34407 0.17386 1.00000
H5 H 0.36587 0.12606 0.92432 1.00000
H6 H 0.21427 0.03237 0.38539 1.00000
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