NaH6Au2S
Alexandria ALEXAlex-ID: agm007463955 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_1134_spg15
NaH3S H6Au Au
2024-08-14 05:30:37.398119
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007463955).
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 agm007463955
data_agm007463955
_cell_length_a 7.89245
_cell_length_b 7.89245
_cell_length_c 4.91008
_cell_angle_alpha 75.26733
_cell_angle_beta 75.26733
_cell_angle_gamma 102.27544
_cell_volume 273.21223
_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
Na1 Na 0.68288 0.31712 0.75000 1.00000
Na2 Na 0.31712 0.68288 0.25000 1.00000
H1 H 0.01121 0.46204 0.55677 1.00000
H2 H 0.53796 0.98879 0.94323 1.00000
H3 H 0.98879 0.53796 0.44323 1.00000
H4 H 0.46204 0.01121 0.05677 1.00000
H5 H 0.20678 0.20704 0.57727 1.00000
H6 H 0.79296 0.79322 0.92273 1.00000
H7 H 0.79322 0.79296 0.42273 1.00000
H8 H 0.20704 0.20678 0.07727 1.00000
H9 H 0.44156 0.47485 0.78235 1.00000
H10 H 0.52515 0.55844 0.71765 1.00000
H11 H 0.55844 0.52515 0.21765 1.00000
H12 H 0.47485 0.44156 0.28235 1.00000
Au1 Au 0.20062 0.03410 0.37190 1.00000
Au2 Au 0.96590 0.79938 0.12810 1.00000
Au3 Au 0.79938 0.96590 0.62810 1.00000
Au4 Au 0.03410 0.20062 0.87190 1.00000
S1 S 0.21849 0.78151 0.75000 1.00000
S2 S 0.78151 0.21849 0.25000 1.00000
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