Ca10H25Au6
Alexandria ALEXAlex-ID: agm006168077 · Space group: P3 (#143)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A6B10C25_1_spg147
CaH10 CaH2 Ca2Au7
2025-06-11 16:45:12
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006168077).
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 agm006168077
data_agm006168077
_cell_length_a 9.23971
_cell_length_b 9.23971
_cell_length_c 7.08959
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 524.16524
_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 0.98669 0.75977 0.75020 1.00000
Ca2 Ca 0.01403 0.25656 0.24802 1.00000
Ca3 Ca 0.77309 0.01331 0.75020 1.00000
Ca4 Ca 0.24253 0.98597 0.24802 1.00000
Ca5 Ca 0.24023 0.22691 0.75020 1.00000
Ca6 Ca 0.74344 0.75747 0.24802 1.00000
Ca7 Ca 0.33333 0.66667 0.98156 1.00000
Ca8 Ca 0.66667 0.33333 0.01622 1.00000
Ca9 Ca 0.66667 0.33333 0.51115 1.00000
Ca10 Ca 0.33333 0.66667 0.49334 1.00000
H1 H 0.49023 0.20443 0.76138 1.00000
H2 H 0.50480 0.79748 0.24075 1.00000
H3 H 0.71420 0.50977 0.76138 1.00000
H4 H 0.29268 0.49520 0.24075 1.00000
H5 H 0.79557 0.28580 0.76138 1.00000
H6 H 0.20252 0.70732 0.24075 1.00000
H7 H 0.24806 0.88727 0.94412 1.00000
H8 H 0.76095 0.11145 0.05413 1.00000
H9 H 0.63920 0.75194 0.94412 1.00000
H10 H 0.35050 0.23905 0.05413 1.00000
H11 H 0.11273 0.36080 0.94412 1.00000
H12 H 0.88855 0.64950 0.05413 1.00000
H13 H 0.78825 0.01803 0.40309 1.00000
H14 H 0.22456 0.97663 0.58620 1.00000
H15 H 0.22978 0.21175 0.40309 1.00000
H16 H 0.75207 0.77544 0.58620 1.00000
H17 H 0.98197 0.77022 0.40309 1.00000
H18 H 0.02337 0.24793 0.58620 1.00000
H19 H 0.48240 0.86815 0.73593 1.00000
H20 H 0.52882 0.13550 0.26580 1.00000
H21 H 0.38575 0.51760 0.73593 1.00000
H22 H 0.60669 0.47118 0.26580 1.00000
H23 H 0.13185 0.61425 0.73593 1.00000
H24 H 0.86450 0.39331 0.26580 1.00000
H25 H 0.00000 0.00000 0.87668 1.00000
Au1 Au 0.38224 0.98305 0.73369 1.00000
Au2 Au 0.62893 0.01967 0.26481 1.00000
Au3 Au 0.60081 0.61776 0.73369 1.00000
Au4 Au 0.39075 0.37107 0.26481 1.00000
Au5 Au 0.01695 0.39919 0.73369 1.00000
Au6 Au 0.98033 0.60925 0.26481 1.00000
