Ge2PS6
Alexandria ALEXAlex-ID: agm003499263 · Space group: Ibam (#72)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_736_spg15
P4S9 P4S7 GeS2
2022-03-10 14:24:44.675353
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003499263).
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 agm003499263
data_agm003499263
_cell_length_a 5.88835
_cell_length_b 9.38331
_cell_length_c 9.38331
_cell_angle_alpha 90.70819
_cell_angle_beta 71.67182
_cell_angle_gamma 71.67182
_cell_volume 463.60847
_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
Ge1 Ge 0.07225 0.66788 0.83171 1.00000
Ge2 Ge 0.42775 0.16829 0.33212 1.00000
Ge3 Ge 0.92775 0.33212 0.16829 1.00000
Ge4 Ge 0.57225 0.83171 0.66788 1.00000
P1 P 0.25000 0.25005 0.74995 1.00000
P2 P 0.75000 0.74995 0.25005 1.00000
S1 S 0.18676 0.83281 0.66655 1.00000
S2 S 0.31324 0.33345 0.16719 1.00000
S3 S 0.81324 0.16719 0.33345 1.00000
S4 S 0.68676 0.66655 0.83281 1.00000
S5 S 0.89219 0.76192 0.42299 1.00000
S6 S 0.60781 0.57701 0.23808 1.00000
S7 S 0.10781 0.23808 0.57701 1.00000
S8 S 0.39219 0.42299 0.76192 1.00000
S9 S 0.07739 0.73731 0.07663 1.00000
S10 S 0.42261 0.92337 0.26269 1.00000
S11 S 0.92261 0.26269 0.92337 1.00000
S12 S 0.57739 0.07663 0.73731 1.00000
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