V12Ga3(SeS2)8
Alexandria ALEXAlex-ID: agm017432372 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B8C12D16_0_spg1
Ga2Se3 VSe2 V5S8 V2S3
2024-12-30 05:12:16
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017432372).
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 agm017432372
data_agm017432372
_cell_length_a 7.01347
_cell_length_b 7.00841
_cell_length_c 17.28156
_cell_angle_alpha 89.82116
_cell_angle_beta 90.14804
_cell_angle_gamma 120.28176
_cell_volume 733.53953
_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
V1 V 0.79734 0.59611 0.80082 1.00000
V2 V 0.46268 0.93250 0.13235 1.00000
V3 V 0.13031 0.26515 0.46535 1.00000
V4 V 0.40194 0.20459 0.79940 1.00000
V5 V 0.07021 0.54053 0.13258 1.00000
V6 V 0.73348 0.87254 0.46387 1.00000
V7 V 0.66677 0.33764 0.94209 1.00000
V8 V 0.33262 0.67383 0.26550 1.00000
V9 V 0.00293 0.00922 0.60516 1.00000
V10 V 0.80206 0.20414 0.79935 1.00000
V11 V 0.47755 0.52591 0.12812 1.00000
V12 V 0.13523 0.87234 0.46349 1.00000
Ga1 Ga 0.32284 0.64881 0.66704 1.00000
Ga2 Ga 0.01021 0.99333 0.00326 1.00000
Ga3 Ga 0.65353 0.31594 0.33460 1.00000
Se1 Se 0.02961 0.51582 0.37796 1.00000
Se2 Se 0.69643 0.84723 0.71391 1.00000
Se3 Se 0.66863 0.33013 0.19565 1.00000
Se4 Se 0.33115 0.66630 0.52830 1.00000
Se5 Se 0.00135 0.99953 0.86403 1.00000
Se6 Se 0.82201 0.18063 0.04793 1.00000
Se7 Se 0.48053 0.51695 0.37760 1.00000
Se8 Se 0.14955 0.84738 0.71362 1.00000
S1 S 0.50189 0.00412 0.87633 1.00000
S2 S 0.17151 0.33705 0.20710 1.00000
S3 S 0.83514 0.67375 0.54104 1.00000
S4 S 0.00172 0.50059 0.87733 1.00000
S5 S 0.66808 0.83264 0.20674 1.00000
S6 S 0.33685 0.16953 0.54127 1.00000
S7 S 0.66695 0.33396 0.70522 1.00000
S8 S 0.33475 0.66677 0.03901 1.00000
S9 S 0.99854 0.00210 0.36995 1.00000
S10 S 0.49729 0.50142 0.87697 1.00000
S11 S 0.16168 0.84186 0.20847 1.00000
S12 S 0.82915 0.16943 0.54148 1.00000
S13 S 0.82319 0.63376 0.04731 1.00000
S14 S 0.47789 0.96100 0.37852 1.00000
S15 S 0.14741 0.29598 0.71428 1.00000
S16 S 0.36900 0.17950 0.04702 1.00000
