V2PdS4
Alexandria ALEXAlex-ID: agm003459014 · Space group: R3m (#160)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_6_spg74
V2S3 PdS
2022-02-20 02:05:03.286523
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003459014).
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 agm003459014
data_agm003459014
_cell_length_a 7.07895
_cell_length_b 6.98740
_cell_length_c 7.08037
_cell_angle_alpha 119.56798
_cell_angle_beta 120.88997
_cell_angle_gamma 89.97902
_cell_volume 245.93237
_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 0.60550 0.39454 0.78927 1.00000
V2 V 0.63905 0.89273 0.25357 1.00000
V3 V 0.63917 0.36080 0.25361 1.00000
V4 V 0.10734 0.36100 0.72165 1.00000
Pd1 Pd 0.26078 0.73943 0.47878 1.00000
Pd2 Pd 0.00768 0.99178 0.98373 1.00000
S1 S 0.87501 0.12493 0.24997 1.00000
S2 S 0.39397 0.60635 0.21265 1.00000
S3 S 0.85276 0.58448 0.73175 1.00000
S4 S 0.85299 0.14729 0.73181 1.00000
S5 S 0.41526 0.14725 0.29434 1.00000
S6 S 0.37192 0.14337 0.77140 1.00000
S7 S 0.37194 0.62805 0.77136 1.00000
S8 S 0.85662 0.62800 0.25611 1.00000
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