V12InS16
Alexandria ALEXAlex-ID: agm017668964 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB12C16_3_spg2
V3S4 In
2025-02-26 04:26:54
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017668964).
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 agm017668964
data_agm017668964
_cell_length_a 9.68071
_cell_length_b 9.68071
_cell_length_c 9.12724
_cell_angle_alpha 61.85539
_cell_angle_beta 118.14461
_cell_angle_gamma 140.84883
_cell_volume 467.50185
_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 0.88209 0.11791 0.88203 1.00000
V2 V 0.38004 0.61996 0.87731 1.00000
V3 V 0.68432 0.31568 0.73849 1.00000
V4 V 0.18453 0.81547 0.73862 1.00000
V5 V 0.81159 0.18841 0.13237 1.00000
V6 V 0.30919 0.69081 0.13154 1.00000
V7 V 0.61757 0.87562 0.62381 1.00000
V8 V 0.12438 0.38243 0.62381 1.00000
V9 V 0.81484 0.68199 0.75847 1.00000
V10 V 0.31801 0.18516 0.75847 1.00000
V11 V 0.69204 0.81539 0.36743 1.00000
V12 V 0.18461 0.30796 0.36743 1.00000
In1 In 0.62491 0.37509 0.25020 1.00000
S1 S 0.45862 0.54138 0.58197 1.00000
S2 S 0.95840 0.04160 0.58433 1.00000
S3 S 0.04176 0.45775 0.91675 1.00000
S4 S 0.54225 0.95824 0.91675 1.00000
S5 S 0.27227 0.72773 0.59607 1.00000
S6 S 0.77441 0.22559 0.59993 1.00000
S7 S 0.15092 0.84908 0.95328 1.00000
S8 S 0.65153 0.34847 0.95401 1.00000
S9 S 0.45035 0.54965 0.19842 1.00000
S10 S 0.95230 0.04770 0.19794 1.00000
S11 S 0.23000 0.27140 0.90629 1.00000
S12 S 0.72860 0.77000 0.90629 1.00000
S13 S 0.34851 0.14967 0.54212 1.00000
S14 S 0.85033 0.65149 0.54212 1.00000
S15 S 0.04694 0.45288 0.30166 1.00000
S16 S 0.54712 0.95306 0.30166 1.00000
