AgHPbC2SN2O
Alexandria ALEXAlex-ID: agm005289043 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCDEF2G2_0_spg62
PbSN HCNO Ag C
2024-10-18 13:12:27
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005289043).
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 agm005289043
data_agm005289043
_cell_length_a 4.05182
_cell_length_b 7.26514
_cell_length_c 22.71777
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 668.74313
_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
Ag1 Ag 0.25000 0.42545 0.29595 1.00000
Ag2 Ag 0.25000 0.07455 0.79595 1.00000
Ag3 Ag 0.75000 0.57455 0.70405 1.00000
Ag4 Ag 0.75000 0.92545 0.20405 1.00000
H1 H 0.25000 0.79657 0.55501 1.00000
H2 H 0.25000 0.70343 0.05501 1.00000
H3 H 0.75000 0.20343 0.44499 1.00000
H4 H 0.75000 0.29657 0.94499 1.00000
Pb1 Pb 0.25000 0.20536 0.53655 1.00000
Pb2 Pb 0.25000 0.29464 0.03655 1.00000
Pb3 Pb 0.75000 0.79464 0.46345 1.00000
Pb4 Pb 0.75000 0.70536 0.96345 1.00000
C1 C 0.25000 0.43256 0.38855 1.00000
C2 C 0.25000 0.06744 0.88855 1.00000
C3 C 0.75000 0.56744 0.61145 1.00000
C4 C 0.75000 0.93256 0.11145 1.00000
C5 C 0.75000 0.47448 0.17016 1.00000
C6 C 0.75000 0.02552 0.67016 1.00000
C7 C 0.25000 0.52552 0.82984 1.00000
C8 C 0.25000 0.97448 0.32984 1.00000
S1 S 0.75000 0.56425 0.23707 1.00000
S2 S 0.75000 0.93575 0.73707 1.00000
S3 S 0.25000 0.43575 0.76293 1.00000
S4 S 0.25000 0.06425 0.26293 1.00000
N1 N 0.75000 0.41290 0.12198 1.00000
N2 N 0.75000 0.08710 0.62198 1.00000
N3 N 0.25000 0.58710 0.87802 1.00000
N4 N 0.25000 0.91290 0.37802 1.00000
N5 N 0.25000 0.42425 0.44033 1.00000
N6 N 0.25000 0.07575 0.94033 1.00000
N7 N 0.75000 0.57575 0.55967 1.00000
N8 N 0.75000 0.92425 0.05967 1.00000
O1 O 0.25000 0.87304 0.51961 1.00000
O2 O 0.25000 0.62696 0.01961 1.00000
O3 O 0.75000 0.12696 0.48039 1.00000
O4 O 0.75000 0.37304 0.98039 1.00000
