NaH12AuC4(SO3)4
Alexandria ALEXAlex-ID: agm005227271 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4D4E12F12_2_spg2
CO2 AuS H2O NaHCO3 CS14 C
2023-05-30 08:01:51.438000
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005227271).
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 agm005227271
data_agm005227271
_cell_length_a 5.60298
_cell_length_b 8.89715
_cell_length_c 9.92494
_cell_angle_alpha 72.98926
_cell_angle_beta 75.08239
_cell_angle_gamma 77.48095
_cell_volume 451.78401
_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 0.00000 0.50000 0.50000 1.00000
H1 H 0.34454 0.17888 0.88434 1.00000
H2 H 0.65546 0.82112 0.11566 1.00000
H3 H 0.26977 0.05773 0.78799 1.00000
H4 H 0.73023 0.94227 0.21201 1.00000
H5 H 0.56664 0.00953 0.84328 1.00000
H6 H 0.43336 0.99047 0.15672 1.00000
H7 H 0.72867 0.48583 0.12792 1.00000
H8 H 0.27133 0.51417 0.87208 1.00000
H9 H 0.67785 0.29664 0.11970 1.00000
H10 H 0.32215 0.70336 0.88030 1.00000
H11 H 0.59084 0.34921 0.28992 1.00000
H12 H 0.40916 0.65079 0.71008 1.00000
Au1 Au 0.00000 0.00000 0.50000 1.00000
C1 C 0.41976 0.10504 0.80715 1.00000
C2 C 0.58024 0.89496 0.19285 1.00000
C3 C 0.72354 0.36076 0.18634 1.00000
C4 C 0.27646 0.63924 0.81366 1.00000
S1 S 0.02781 0.27908 0.21770 1.00000
S2 S 0.97218 0.72092 0.78230 1.00000
S3 S 0.55219 0.22951 0.64189 1.00000
S4 S 0.44781 0.77049 0.35811 1.00000
O1 O 0.01774 0.09679 0.28452 1.00000
O2 O 0.98226 0.90321 0.71548 1.00000
O3 O 0.64442 0.12085 0.53450 1.00000
O4 O 0.35558 0.87915 0.46550 1.00000
O5 O 0.75940 0.28902 0.66144 1.00000
O6 O 0.24060 0.71098 0.33856 1.00000
O7 O 0.20070 0.29070 0.07940 1.00000
O8 O 0.79930 0.70930 0.92060 1.00000
O9 O 0.08018 0.34898 0.32003 1.00000
O10 O 0.91982 0.65102 0.67997 1.00000
O11 O 0.35115 0.34522 0.58802 1.00000
O12 O 0.64885 0.65478 0.41198 1.00000
