Rb3Ti2PS11
Alexandria ALEXAlex-ID: agm019851737 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D11_4_spg9
Rb2Ti2S9 RbTiPS5 Rb4P2S9 Rb4Ti3S14
2025-03-07 08:28:36
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm019851737).
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 agm019851737
data_agm019851737
_cell_length_a 9.93789
_cell_length_b 9.93789
_cell_length_c 9.92194
_cell_angle_alpha 82.83341
_cell_angle_beta 97.16659
_cell_angle_gamma 95.59958
_cell_volume 961.30301
_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 0.64132 0.19855 0.66244 1.00000
Rb2 Rb 0.80145 0.35868 0.16244 1.00000
Rb3 Rb 0.05544 0.83477 0.39093 1.00000
Rb4 Rb 0.16523 0.94456 0.89093 1.00000
Rb5 Rb 0.47193 0.70015 0.57638 1.00000
Rb6 Rb 0.29985 0.52807 0.07638 1.00000
Ti1 Ti 0.52826 0.90733 0.15779 1.00000
Ti2 Ti 0.75961 0.82452 0.98637 1.00000
Ti3 Ti 0.09267 0.47174 0.65779 1.00000
Ti4 Ti 0.17548 0.24039 0.48637 1.00000
P1 P 0.37791 0.17116 0.34957 1.00000
P2 P 0.82884 0.62209 0.84957 1.00000
S1 S 0.55151 0.12693 0.28276 1.00000
S2 S 0.85538 0.04708 0.93736 1.00000
S3 S 0.63679 0.59147 0.91657 1.00000
S4 S 0.12026 0.47971 0.41039 1.00000
S5 S 0.19650 0.18065 0.23146 1.00000
S6 S 0.49352 0.07270 0.95597 1.00000
S7 S 0.40853 0.36321 0.41657 1.00000
S8 S 0.81935 0.80350 0.73146 1.00000
S9 S 0.32780 0.81998 0.21011 1.00000
S10 S 0.95240 0.67077 0.02580 1.00000
S11 S 0.32923 0.04760 0.52580 1.00000
S12 S 0.92730 0.50648 0.45597 1.00000
S13 S 0.29580 0.33846 0.69630 1.00000
S14 S 0.52029 0.87974 0.91039 1.00000
S15 S 0.80463 0.99190 0.13630 1.00000
S16 S 0.00810 0.19537 0.63630 1.00000
S17 S 0.18002 0.67220 0.71011 1.00000
S18 S 0.17227 0.30910 0.85230 1.00000
S19 S 0.69090 0.82773 0.35230 1.00000
S20 S 0.95292 0.14462 0.43736 1.00000
S21 S 0.66154 0.70420 0.19630 1.00000
S22 S 0.87307 0.44849 0.78276 1.00000
