BaCa2MgZn4
Alexandria ALEXAlex-ID: agm004803003 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_78_spg166
CaMgZn BaMg2 Ba2Zn CaZn2
2022-07-17 02:57:17.257794
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004803003).
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
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# CIF generated by HEAS from Alexandria entry agm004803003
data_agm004803003
_cell_length_a 5.09128
_cell_length_b 5.09128
_cell_length_c 10.05995
_cell_angle_alpha 75.34210
_cell_angle_beta 75.34210
_cell_angle_gamma 60.00000
_cell_volume 215.97426
_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
Ca1 Ca 0.76840 0.76840 0.69480 1.00000
Ca2 Ca 0.23160 0.23160 0.30520 1.00000
Mg1 Mg 0.50000 0.50000 0.50000 1.00000
Zn1 Zn 0.40266 0.40266 0.79201 1.00000
Zn2 Zn 0.87695 0.87695 0.36914 1.00000
Zn3 Zn 0.12305 0.12305 0.63086 1.00000
Zn4 Zn 0.59734 0.59734 0.20799 1.00000
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