Ba8Zn4Ir
Alexandria ALEXAlex-ID: agm097633033 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C8_640_spg1
BaZn Ba6Ir BaZn3Ir
2025-06-19 22:16:48
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097633033).
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 agm097633033
data_agm097633033
_cell_length_a 4.57069
_cell_length_b 11.32299
_cell_length_c 11.23103
_cell_angle_alpha 79.94499
_cell_angle_beta 90.00219
_cell_angle_gamma 89.98229
_cell_volume 572.32216
_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 0.80829 0.07700 0.21323 1.00000
Ba2 Ba 0.80824 0.77566 0.06966 1.00000
Ba3 Ba 0.80704 0.59033 0.72825 1.00000
Ba4 Ba 0.80667 0.23539 0.57362 1.00000
Ba5 Ba 0.30864 0.75970 0.41952 1.00000
Ba6 Ba 0.30776 0.43640 0.26099 1.00000
Ba7 Ba 0.30761 0.27934 0.91611 1.00000
Ba8 Ba 0.30795 0.92914 0.75715 1.00000
Zn1 Zn 0.80774 0.05663 0.91824 1.00000
Zn2 Zn 0.80757 0.46449 0.03547 1.00000
Zn3 Zn 0.30636 0.46132 0.56450 1.00000
Zn4 Zn 0.80833 0.93429 0.52590 1.00000
Ir1 Ir 0.30780 0.00031 0.01736 1.00000
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