BaCa5Rh3
Alexandria ALEXAlex-ID: agm072472291 · Space group: P6/mmm (#191)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C5_1064_spg191
Ba6Rh Ca5Rh2 CaRh2
2024-09-23 19:44:13.620281
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072472291).
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 agm072472291
data_agm072472291
_cell_length_a 6.13971
_cell_length_b 6.13971
_cell_length_c 8.27203
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 270.04604
_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 0.00000 0.00000 0.50000 1.00000
Ca2 Ca 0.66667 0.33333 0.75834 1.00000
Ca3 Ca 0.33333 0.66667 0.24166 1.00000
Ca4 Ca 0.33333 0.66667 0.75834 1.00000
Ca5 Ca 0.66667 0.33333 0.24166 1.00000
Rh1 Rh 0.50000 0.50000 0.50000 1.00000
Rh2 Rh 0.50000 0.00000 0.50000 1.00000
Rh3 Rh 0.00000 0.50000 0.50000 1.00000
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