Rb4ZrS12
Alexandria ALEXAlex-ID: agm099520263 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C12_2013_spg1
RbS3 Rb4Zr3S14 Rb2S5
2025-04-22 15:49:58
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm099520263).
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 agm099520263
data_agm099520263
_cell_length_a 4.44223
_cell_length_b 13.52096
_cell_length_c 10.82783
_cell_angle_alpha 115.41329
_cell_angle_beta 94.22784
_cell_angle_gamma 87.25212
_cell_volume 585.72970
_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 0.93316 0.08183 0.91198 1.00000
Rb2 Rb 0.89189 0.51537 0.15900 1.00000
Rb3 Rb 0.88636 0.88739 0.40679 1.00000
Rb4 Rb 0.98479 0.50952 0.55770 1.00000
Zr1 Zr 0.43940 0.79304 0.67275 1.00000
S1 S 0.60850 0.74110 0.02944 1.00000
S2 S 0.41060 0.29538 0.07262 1.00000
S3 S 0.42564 0.64752 0.44944 1.00000
S4 S 0.47808 0.28717 0.38491 1.00000
S5 S 0.41234 0.96175 0.65655 1.00000
S6 S 0.59193 0.58935 0.84316 1.00000
S7 S 0.47243 0.10313 0.33946 1.00000
S8 S 0.20252 0.29915 0.23696 1.00000
S9 S 0.95787 0.78733 0.78190 1.00000
S10 S 0.32676 0.48918 0.86847 1.00000
S11 S 0.37035 0.71399 0.15675 1.00000
S12 S 0.10737 0.04780 0.22213 1.00000
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