Ba3RhI2
Alexandria ALEXAlex-ID: agm040841528 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
Ba3RhI2
2024-10-09 14:32:47.764860
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040841528).
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 agm040841528
data_agm040841528
_cell_length_a 15.84402
_cell_length_b 15.11131
_cell_length_c 8.63848
_cell_angle_alpha 78.52429
_cell_angle_beta 69.17785
_cell_angle_gamma 32.29787
_cell_volume 1011.37143
_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 0.65264 0.16164 0.88624 1.00000
Ba2 Ba 0.16164 0.65264 0.29948 1.00000
Ba3 Ba 0.59736 0.08836 0.36376 1.00000
Ba4 Ba 0.08836 0.59736 0.95052 1.00000
Ba5 Ba 0.44799 0.05201 0.05201 1.00000
Ba6 Ba 0.05201 0.44799 0.44799 1.00000
Ba7 Ba 0.95052 0.36376 0.08836 1.00000
Ba8 Ba 0.36376 0.95052 0.59736 1.00000
Ba9 Ba 0.29948 0.88624 0.16164 1.00000
Ba10 Ba 0.88624 0.29948 0.65264 1.00000
Ba11 Ba 0.80201 0.19799 0.19799 1.00000
Ba12 Ba 0.19799 0.80201 0.80201 1.00000
Rh1 Rh 0.91592 0.91592 0.08408 1.00000
Rh2 Rh 0.33408 0.33408 0.16592 1.00000
Rh3 Rh 0.16592 0.16592 0.33408 1.00000
Rh4 Rh 0.08408 0.08408 0.91592 1.00000
I1 I 0.99315 0.99315 0.50685 1.00000
I2 I 0.42288 0.42288 0.57712 1.00000
I3 I 0.82712 0.82712 0.67288 1.00000
I4 I 0.25685 0.25685 0.74315 1.00000
I5 I 0.74315 0.74315 0.25685 1.00000
I6 I 0.67288 0.67288 0.82712 1.00000
I7 I 0.57712 0.57712 0.42288 1.00000
I8 I 0.50685 0.50685 0.99315 1.00000
