AsP(HS2)2
Alexandria ALEXAlex-ID: agm004869952 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_389_spg74
P4S3 As2P2S7 H2S As
2022-07-14 08:53:20.193022
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004869952).
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 agm004869952
data_agm004869952
_cell_length_a 6.90750
_cell_length_b 6.90750
_cell_length_c 6.91657
_cell_angle_alpha 110.01221
_cell_angle_beta 110.01229
_cell_angle_gamma 108.69337
_cell_volume 253.05382
_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
As1 As 0.00000 0.50000 0.00001 1.00000
As2 As 1.00000 0.50000 0.49999 1.00000
P1 P 0.50000 0.50000 0.50000 1.00000
P2 P 0.99999 0.00000 1.00000 1.00000
H1 H 0.50000 0.00000 0.00000 1.00000
H2 H 0.50000 0.00000 0.50000 1.00000
H3 H 0.00000 0.00000 0.50000 1.00000
H4 H 0.50000 0.50000 1.00000 1.00000
S1 S 0.25405 0.81357 0.96141 1.00000
S2 S 0.68642 0.24595 0.53859 1.00000
S3 S 0.31357 0.75404 0.46141 1.00000
S4 S 0.74596 0.18643 0.03859 1.00000
S5 S 0.69316 0.65956 0.94811 1.00000
S6 S 0.84043 0.80684 0.55189 1.00000
S7 S 0.15957 0.19316 0.44811 1.00000
S8 S 0.30684 0.34044 0.05189 1.00000
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