BaSr(CaAu2)2
Alexandria ALEXAlex-ID: agm004804436 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_337_spg166
SrAu BaAu CaAu
2022-07-13 10:09:30.837766
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004804436).
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 agm004804436
data_agm004804436
_cell_length_a 5.11291
_cell_length_b 5.11291
_cell_length_c 10.63869
_cell_angle_alpha 76.09588
_cell_angle_beta 76.09588
_cell_angle_gamma 60.00000
_cell_volume 231.39707
_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
Ba1 Ba 0.00000 0.00000 0.00000 1.00000
Sr1 Sr 0.50000 0.50000 0.50000 1.00000
Ca1 Ca 0.75580 0.75580 0.73260 1.00000
Ca2 Ca 0.24420 0.24420 0.26740 1.00000
Au1 Au 0.39525 0.39525 0.81426 1.00000
Au2 Au 0.88464 0.88464 0.34609 1.00000
Au3 Au 0.11536 0.11536 0.65391 1.00000
Au4 Au 0.60475 0.60475 0.18574 1.00000
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