Na3(CaAu2)2
Alexandria ALEXAlex-ID: agm005683769 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_763_spg14
Ca3Au5 Na2Au CaAu
2023-06-27 11:04:24.201844
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005683769).
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 agm005683769
data_agm005683769
_cell_length_a 7.50095
_cell_length_b 7.98567
_cell_length_c 7.93138
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 109.72124
_cell_volume 447.22433
_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
Na2 Na 0.50000 0.50000 0.00000 1.00000
Na3 Na 0.74114 0.25834 0.81321 1.00000
Na4 Na 0.75886 0.74166 0.31321 1.00000
Na5 Na 0.25886 0.74166 0.18679 1.00000
Na6 Na 0.24114 0.25834 0.68679 1.00000
Ca1 Ca 0.55490 0.18348 0.32366 1.00000
Ca2 Ca 0.94510 0.81652 0.82366 1.00000
Ca3 Ca 0.44510 0.81652 0.67634 1.00000
Ca4 Ca 0.05490 0.18348 0.17634 1.00000
Au1 Au 0.84025 0.06119 0.52734 1.00000
Au2 Au 0.65975 0.93881 0.02734 1.00000
Au3 Au 0.15975 0.93881 0.47266 1.00000
Au4 Au 0.34025 0.06119 0.97266 1.00000
Au5 Au 0.86738 0.46382 0.13258 1.00000
Au6 Au 0.63262 0.53618 0.63258 1.00000
Au7 Au 0.13262 0.53618 0.86742 1.00000
Au8 Au 0.36738 0.46382 0.36742 1.00000
Get direct link