KNa2Au
Alexandria ALEXAlex-ID: agm005691856 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_547_spg62
Na2Au K
2023-07-12 08:16:58.668853
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005691856).
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 agm005691856
data_agm005691856
_cell_length_a 6.50410
_cell_length_b 9.09851
_cell_length_c 18.00854
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1065.70226
_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
K1 K 0.46510 0.25000 0.13571 1.00000
K2 K 0.96510 0.75000 0.36429 1.00000
K3 K 0.53490 0.75000 0.86429 1.00000
K4 K 0.03490 0.25000 0.63571 1.00000
K5 K 0.77003 0.25000 0.39312 1.00000
K6 K 0.27003 0.75000 0.10688 1.00000
K7 K 0.22997 0.75000 0.60688 1.00000
K8 K 0.72997 0.25000 0.89312 1.00000
Na1 Na 0.97833 0.05731 0.21091 1.00000
Na2 Na 0.47833 0.94269 0.28909 1.00000
Na3 Na 0.02167 0.55731 0.78909 1.00000
Na4 Na 0.52167 0.44269 0.71091 1.00000
Na5 Na 0.02167 0.94269 0.78909 1.00000
Na6 Na 0.52167 0.05731 0.71091 1.00000
Na7 Na 0.97833 0.44269 0.21091 1.00000
Na8 Na 0.47833 0.55731 0.28909 1.00000
Na9 Na 0.78388 0.55950 0.04442 1.00000
Na10 Na 0.28388 0.44050 0.45558 1.00000
Na11 Na 0.21612 0.05950 0.95558 1.00000
Na12 Na 0.71612 0.94050 0.54442 1.00000
Na13 Na 0.21612 0.44050 0.95558 1.00000
Na14 Na 0.71612 0.55950 0.54442 1.00000
Na15 Na 0.78388 0.94050 0.04442 1.00000
Na16 Na 0.28388 0.05950 0.45558 1.00000
Au1 Au 0.26067 0.25000 0.31239 1.00000
Au2 Au 0.76067 0.75000 0.18761 1.00000
Au3 Au 0.73933 0.75000 0.68761 1.00000
Au4 Au 0.23933 0.25000 0.81239 1.00000
Au5 Au 0.97046 0.25000 0.06812 1.00000
Au6 Au 0.47046 0.75000 0.43188 1.00000
Au7 Au 0.02954 0.75000 0.93188 1.00000
Au8 Au 0.52954 0.25000 0.56812 1.00000
