Sc(PaS3)4
Alexandria ALEXAlex-ID: agm099643152 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C12_1993_spg1
PaS4 Pa2S5 Sc2S3
2025-04-21 11:27:07
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm099643152).
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 agm099643152
data_agm099643152
_cell_length_a 4.00505
_cell_length_b 10.03730
_cell_length_c 10.64668
_cell_angle_alpha 103.58241
_cell_angle_beta 92.38440
_cell_angle_gamma 91.32660
_cell_volume 415.42641
_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
Sc1 Sc 0.52572 0.16040 0.23487 1.00000
Pa1 Pa 0.97999 0.04553 0.80425 1.00000
Pa2 Pa 0.03817 0.92311 0.42703 1.00000
Pa3 Pa 0.04673 0.44088 0.06619 1.00000
Pa4 Pa 0.06088 0.50403 0.45188 1.00000
S1 S 0.52518 0.92041 0.25539 1.00000
S2 S 0.50298 0.05374 0.61102 1.00000
S3 S 0.55232 0.41528 0.25688 1.00000
S4 S 0.55028 0.56764 0.99507 1.00000
S5 S 0.00657 0.16442 0.07175 1.00000
S6 S 0.56804 0.45813 0.59277 1.00000
S7 S 0.47341 0.92243 0.88373 1.00000
S8 S 0.56811 0.72871 0.47650 1.00000
S9 S 0.04258 0.20220 0.39769 1.00000
S10 S 0.04223 0.30426 0.82428 1.00000
S11 S 0.08896 0.66475 0.27077 1.00000
S12 S 0.92787 0.77408 0.62994 1.00000
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