Rb4Sm6NiI13
Alexandria ALEXAlex-ID: agm021191995 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C6D13_5_spg12
Sm3Ni RbI Rb4Sm6NiI14 Sm
2024-10-16 09:54:57.698009
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021191995).
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 agm021191995
data_agm021191995
_cell_length_a 9.84382
_cell_length_b 9.84382
_cell_length_c 13.27564
_cell_angle_alpha 64.68256
_cell_angle_beta 64.68256
_cell_angle_gamma 87.64986
_cell_volume 1035.20929
_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 0.21878 0.78122 0.00000 1.00000
Rb2 Rb 0.78122 0.21878 0.00000 1.00000
Rb3 Rb 0.59293 0.59293 0.23092 1.00000
Rb4 Rb 0.40707 0.40707 0.76908 1.00000
Sm1 Sm 0.21340 0.21340 0.27511 1.00000
Sm2 Sm 0.78660 0.78660 0.72489 1.00000
Sm3 Sm 0.06541 0.78563 0.41712 1.00000
Sm4 Sm 0.78563 0.06541 0.41712 1.00000
Sm5 Sm 0.93459 0.21437 0.58288 1.00000
Sm6 Sm 0.21437 0.93459 0.58288 1.00000
Ni1 Ni 0.00000 0.00000 0.50000 1.00000
I1 I 0.16400 0.50660 0.32782 1.00000
I2 I 0.50660 0.16400 0.32782 1.00000
I3 I 0.83600 0.49340 0.67218 1.00000
I4 I 0.49340 0.83600 0.67218 1.00000
I5 I 0.84523 0.84523 0.28081 1.00000
I6 I 0.15477 0.15477 0.71919 1.00000
I7 I 0.32583 0.67417 0.50000 1.00000
I8 I 0.67417 0.32583 0.50000 1.00000
I9 I 0.50000 0.50000 0.00000 1.00000
I10 I 0.32549 0.00147 0.14113 1.00000
I11 I 0.00147 0.32549 0.14113 1.00000
I12 I 0.67451 0.99853 0.85887 1.00000
I13 I 0.99853 0.67451 0.85887 1.00000
