Ba3Ca2Au3
Alexandria ALEXAlex-ID: agm005579486 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C3_10_spg63
Ca3Au2 Ba2Ca3Au4 Ba2Au
2023-06-05 12:41:52.797644
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005579486).
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 agm005579486
data_agm005579486
_cell_length_a 4.66895
_cell_length_b 7.68871
_cell_length_c 16.71561
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 107.67537
_cell_volume 571.73208
_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 0.94722 0.89444 0.38270 1.00000
Ba2 Ba 0.05278 0.10556 0.88270 1.00000
Ba3 Ba 0.94722 0.89444 0.11730 1.00000
Ba4 Ba 0.05278 0.10556 0.61730 1.00000
Ba5 Ba 0.66224 0.32447 0.25000 1.00000
Ba6 Ba 0.33776 0.67553 0.75000 1.00000
Ca1 Ca 0.76942 0.53884 0.92105 1.00000
Ca2 Ca 0.23058 0.46116 0.42105 1.00000
Ca3 Ca 0.76942 0.53884 0.57895 1.00000
Ca4 Ca 0.23058 0.46116 0.07895 1.00000
Au1 Au 0.60506 0.21013 0.46076 1.00000
Au2 Au 0.39494 0.78987 0.96076 1.00000
Au3 Au 0.60506 0.21013 0.03924 1.00000
Au4 Au 0.39494 0.78987 0.53924 1.00000
Au5 Au 0.33157 0.66315 0.25000 1.00000
Au6 Au 0.66843 0.33685 0.75000 1.00000
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