Ba2As7Rh12
Alexandria ALEXAlex-ID: agm005668908 · Space group: P-3 (#147)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B7C12_5_spg147
BaAs3Rh4 AsRh2 Rh
2023-06-21 05:42:51.060562
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005668908).
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 agm005668908
data_agm005668908
_cell_length_a 3.98966
_cell_length_b 10.17434
_cell_length_c 10.17434
_cell_angle_alpha 120.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 357.66781
_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 0.25022 0.33333 0.66667 1.00000
Ba2 Ba 0.74978 0.66667 0.33333 1.00000
As1 As 0.50000 0.00000 0.00000 1.00000
As2 As 0.24908 0.89301 0.28935 1.00000
As3 As 0.24908 0.39634 0.10699 1.00000
As4 As 0.24908 0.71065 0.60366 1.00000
As5 As 0.75092 0.10699 0.71065 1.00000
As6 As 0.75092 0.60366 0.89301 1.00000
As7 As 0.75092 0.28935 0.39634 1.00000
Rh1 Rh 0.24956 0.61908 0.05604 1.00000
Rh2 Rh 0.24956 0.43696 0.38092 1.00000
Rh3 Rh 0.24956 0.94396 0.56304 1.00000
Rh4 Rh 0.75044 0.38092 0.94396 1.00000
Rh5 Rh 0.75044 0.56304 0.61908 1.00000
Rh6 Rh 0.75044 0.05604 0.43696 1.00000
Rh7 Rh 0.24754 0.11428 0.25717 1.00000
Rh8 Rh 0.24754 0.14289 0.88572 1.00000
Rh9 Rh 0.24754 0.74283 0.85711 1.00000
Rh10 Rh 0.75246 0.88572 0.74283 1.00000
Rh11 Rh 0.75246 0.85711 0.11428 1.00000
Rh12 Rh 0.75246 0.25717 0.14289 1.00000
