Ca2SmAu6
Alexandria ALEXAlex-ID: agm005619087 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_1747_spg12
SmAu3 Ca3Au5 SmAu2
2023-07-06 12:59:50.067359
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005619087).
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 agm005619087
data_agm005619087
_cell_length_a 5.36950
_cell_length_b 5.33563
_cell_length_c 8.48981
_cell_angle_alpha 71.68523
_cell_angle_beta 80.83325
_cell_angle_gamma 59.53791
_cell_volume 199.03584
_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 0.50000 0.83351 0.83298 1.00000
Ca2 Ca 0.50000 0.16649 0.16702 1.00000
Sm1 Sm 0.00000 0.00000 0.50000 1.00000
Au1 Au 0.16260 0.83554 0.16742 1.00000
Au2 Au 0.83740 0.49704 0.16742 1.00000
Au3 Au 0.83740 0.16446 0.83258 1.00000
Au4 Au 0.16260 0.50296 0.83258 1.00000
Au5 Au 0.33030 0.32790 0.50000 1.00000
Au6 Au 0.66970 0.67210 0.50000 1.00000
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