PNCl2
Alexandria ALEXAlex-ID: agm005233963 · Space group: P4_2/mnm (#136)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_8682_spg136
PNCl2
2023-03-29 22:17:37.732476
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005233963).
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 agm005233963
data_agm005233963
_cell_length_a 11.75725
_cell_length_b 11.75725
_cell_length_c 7.57729
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1047.43151
_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
P1 P 0.15758 0.74984 0.75011 1.00000
P2 P 0.65758 0.24984 0.74989 1.00000
P3 P 0.84242 0.25016 0.75011 1.00000
P4 P 0.34242 0.75016 0.74989 1.00000
P5 P 0.25016 0.15758 0.24989 1.00000
P6 P 0.75016 0.65758 0.25011 1.00000
P7 P 0.24984 0.34242 0.25011 1.00000
P8 P 0.74984 0.84242 0.24989 1.00000
N1 N 0.35606 0.25017 0.24965 1.00000
N2 N 0.64394 0.74983 0.24965 1.00000
N3 N 0.85606 0.75017 0.25035 1.00000
N4 N 0.24983 0.85606 0.74965 1.00000
N5 N 0.25017 0.64394 0.75035 1.00000
N6 N 0.75017 0.14394 0.74965 1.00000
N7 N 0.14394 0.24983 0.25035 1.00000
N8 N 0.74983 0.35606 0.75035 1.00000
Cl1 Cl 0.24999 0.05097 0.04384 1.00000
Cl2 Cl 0.24932 0.44933 0.04445 1.00000
Cl3 Cl 0.75068 0.55067 0.04445 1.00000
Cl4 Cl 0.94933 0.25068 0.54445 1.00000
Cl5 Cl 0.44933 0.75068 0.95555 1.00000
Cl6 Cl 0.44903 0.74999 0.54384 1.00000
Cl7 Cl 0.05067 0.74932 0.54445 1.00000
Cl8 Cl 0.05097 0.75001 0.95616 1.00000
Cl9 Cl 0.25068 0.05067 0.45555 1.00000
Cl10 Cl 0.74999 0.55097 0.45616 1.00000
Cl11 Cl 0.25001 0.44903 0.45616 1.00000
Cl12 Cl 0.55067 0.24932 0.95555 1.00000
Cl13 Cl 0.94903 0.24999 0.95616 1.00000
Cl14 Cl 0.75001 0.94903 0.04384 1.00000
Cl15 Cl 0.55097 0.25001 0.54384 1.00000
Cl16 Cl 0.74932 0.94933 0.45555 1.00000
