Ca2YGe2S8I
Alexandria ALEXAlex-ID: agm010585637 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D2E8_41_spg15
Y2S3 Ca2GeS4 Ge(S4I)4 CaI2 GeS2
2024-07-14 05:09:13.072097
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010585637).
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 agm010585637
data_agm010585637
_cell_length_a 8.98508
_cell_length_b 8.98508
_cell_length_c 10.89337
_cell_angle_alpha 86.68783
_cell_angle_beta 86.68783
_cell_angle_gamma 60.10112
_cell_volume 760.69273
_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
Ca1 Ca 0.19460 0.20298 0.75353 1.00000
Ca2 Ca 0.79702 0.80540 0.74647 1.00000
Ca3 Ca 0.80540 0.79702 0.24647 1.00000
Ca4 Ca 0.20298 0.19460 0.25353 1.00000
Y1 Y 0.54633 0.45367 0.75000 1.00000
Y2 Y 0.45367 0.54633 0.25000 1.00000
Ge1 Ge 0.59159 0.74000 0.50632 1.00000
Ge2 Ge 0.26000 0.40841 0.99368 1.00000
Ge3 Ge 0.40841 0.26000 0.49368 1.00000
Ge4 Ge 0.74000 0.59159 0.00632 1.00000
S1 S 0.47061 0.83693 0.32530 1.00000
S2 S 0.16307 0.52939 0.17470 1.00000
S3 S 0.52939 0.16307 0.67470 1.00000
S4 S 0.83693 0.47061 0.82530 1.00000
S5 S 0.63331 0.45540 0.49408 1.00000
S6 S 0.54460 0.36669 0.00592 1.00000
S7 S 0.36669 0.54460 0.50592 1.00000
S8 S 0.45540 0.63331 0.99408 1.00000
S9 S 0.45329 0.80347 0.68658 1.00000
S10 S 0.19653 0.54671 0.81342 1.00000
S11 S 0.54671 0.19653 0.31342 1.00000
S12 S 0.80347 0.45329 0.18658 1.00000
S13 S 0.84290 0.71970 0.50013 1.00000
S14 S 0.28030 0.15710 0.99987 1.00000
S15 S 0.15710 0.28030 0.49987 1.00000
S16 S 0.71970 0.84290 0.00013 1.00000
I1 I 0.06008 0.93992 0.25000 1.00000
I2 I 0.93992 0.06008 0.75000 1.00000
