Ba2Mg5Zn12
Alexandria ALEXAlex-ID: agm005679694 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B5C12_274_spg166
BaMg4Zn9 BaMg9Zn2 BaMgZn4
2023-06-25 23:11:28.022602
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005679694).
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 agm005679694
data_agm005679694
_cell_length_a 7.34522
_cell_length_b 7.34522
_cell_length_c 7.34522
_cell_angle_alpha 82.09037
_cell_angle_beta 82.09036
_cell_angle_gamma 82.09037
_cell_volume 385.93190
_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 0.65609 0.65609 0.65609 1.00000
Ba2 Ba 0.34391 0.34391 0.34391 1.00000
Mg1 Mg 0.00000 0.00000 0.50000 1.00000
Mg2 Mg 0.00000 0.50000 0.00000 1.00000
Mg3 Mg 0.50000 0.00000 0.00000 1.00000
Mg4 Mg 0.90060 0.90060 0.90060 1.00000
Mg5 Mg 0.09940 0.09940 0.09940 1.00000
Zn1 Zn 0.28198 0.71802 0.00000 1.00000
Zn2 Zn 0.71802 1.00000 0.28198 1.00000
Zn3 Zn 0.00000 0.28198 0.71802 1.00000
Zn4 Zn 0.71802 0.28198 1.00000 1.00000
Zn5 Zn 0.28198 0.00000 0.71802 1.00000
Zn6 Zn 1.00000 0.71802 0.28198 1.00000
Zn7 Zn 0.34801 0.34801 0.83561 1.00000
Zn8 Zn 0.34801 0.83561 0.34801 1.00000
Zn9 Zn 0.83561 0.34801 0.34801 1.00000
Zn10 Zn 0.65199 0.16439 0.65199 1.00000
Zn11 Zn 0.65199 0.65199 0.16439 1.00000
Zn12 Zn 0.16439 0.65199 0.65199 1.00000
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