Ba3ZnRh2
Alexandria ALEXAlex-ID: agm005676762 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2100_spg14
Ba2ZnRh BaRh
2023-08-25 15:37:19.462598
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005676762).
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 agm005676762
data_agm005676762
_cell_length_a 6.57856
_cell_length_b 12.24405
_cell_length_c 10.12290
_cell_angle_alpha 90.00000
_cell_angle_beta 108.85589
_cell_angle_gamma 90.00000
_cell_volume 771.62428
_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 0.25343 0.90973 0.97535 1.00000
Ba2 Ba 0.24657 0.40973 0.52465 1.00000
Ba3 Ba 0.74657 0.09027 0.02465 1.00000
Ba4 Ba 0.75343 0.59027 0.47535 1.00000
Ba5 Ba 0.30168 0.54021 0.09716 1.00000
Ba6 Ba 0.19832 0.04021 0.40284 1.00000
Ba7 Ba 0.69832 0.45979 0.90284 1.00000
Ba8 Ba 0.80168 0.95979 0.59716 1.00000
Ba9 Ba 0.83898 0.76811 0.16107 1.00000
Ba10 Ba 0.66102 0.26811 0.33893 1.00000
Ba11 Ba 0.16102 0.23189 0.83893 1.00000
Ba12 Ba 0.33898 0.73189 0.66107 1.00000
Zn1 Zn 0.42677 0.80590 0.32160 1.00000
Zn2 Zn 0.07323 0.30590 0.17840 1.00000
Zn3 Zn 0.57323 0.19410 0.67840 1.00000
Zn4 Zn 0.92677 0.69410 0.82160 1.00000
Rh1 Rh 0.57305 0.98386 0.26879 1.00000
Rh2 Rh 0.92695 0.48386 0.23121 1.00000
Rh3 Rh 0.42695 0.01614 0.73121 1.00000
Rh4 Rh 0.07305 0.51614 0.76879 1.00000
Rh5 Rh 0.21925 0.64159 0.35005 1.00000
Rh6 Rh 0.28075 0.14159 0.14995 1.00000
Rh7 Rh 0.78075 0.35841 0.64995 1.00000
Rh8 Rh 0.71925 0.85841 0.85005 1.00000
