RbTaI5
Alexandria ALEXAlex-ID: agm005754939 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_429_spg15
RbTaI6 Ta3I7 RbI
2023-07-15 00:44:01.167731
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754939).
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 agm005754939
data_agm005754939
_cell_length_a 8.38572
_cell_length_b 8.38572
_cell_length_c 10.92881
_cell_angle_alpha 72.76115
_cell_angle_beta 72.76115
_cell_angle_gamma 70.94215
_cell_volume 676.59351
_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
Rb1 Rb 0.53386 0.46614 0.75000 1.00000
Rb2 Rb 0.46614 0.53386 0.25000 1.00000
Ta1 Ta 0.00000 0.00000 0.00000 1.00000
Ta2 Ta 0.00000 0.00000 0.50000 1.00000
I1 I 0.30923 0.08414 0.88086 1.00000
I2 I 0.34693 0.83563 0.51083 1.00000
I3 I 0.08414 0.30923 0.38086 1.00000
I4 I 0.90985 0.09015 0.75000 1.00000
I5 I 0.16437 0.65307 0.98917 1.00000
I6 I 0.83563 0.34693 0.01083 1.00000
I7 I 0.09015 0.90985 0.25000 1.00000
I8 I 0.91586 0.69077 0.61914 1.00000
I9 I 0.65307 0.16437 0.48917 1.00000
I10 I 0.69077 0.91586 0.11914 1.00000
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