BaH8PtC4(NO)4
Alexandria ALEXAlex-ID: agm006232182 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4D4E4F8_1_spg15
H4CN2O H9C6N11 BaCO3 H3N C Pt
2023-11-02 20:17:22
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006232182).
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 agm006232182
data_agm006232182
_cell_length_a 9.36129
_cell_length_b 9.36129
_cell_length_c 6.92288
_cell_angle_alpha 76.72933
_cell_angle_beta 76.72933
_cell_angle_gamma 96.36310
_cell_volume 566.08281
_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
Ba1 Ba 0.37629 0.62371 0.75000 1.00000
Ba2 Ba 0.62371 0.37629 0.25000 1.00000
H1 H 0.91995 0.53756 0.78202 1.00000
H2 H 0.46244 0.08005 0.71798 1.00000
H3 H 0.08005 0.46244 0.21798 1.00000
H4 H 0.53756 0.91995 0.28202 1.00000
H5 H 0.71262 0.50142 0.65909 1.00000
H6 H 0.49858 0.28738 0.84091 1.00000
H7 H 0.28738 0.49858 0.34091 1.00000
H8 H 0.50142 0.71262 0.15909 1.00000
H9 H 0.72428 0.60644 0.44360 1.00000
H10 H 0.39356 0.27572 0.05640 1.00000
H11 H 0.27572 0.39356 0.55640 1.00000
H12 H 0.60644 0.72428 0.94360 1.00000
H13 H 0.87622 0.36993 0.80440 1.00000
H14 H 0.63007 0.12378 0.69560 1.00000
H15 H 0.12378 0.63007 0.19560 1.00000
H16 H 0.36993 0.87622 0.30440 1.00000
Pt1 Pt 0.00000 0.00000 0.50000 1.00000
Pt2 Pt 0.00000 0.00000 0.00000 1.00000
C1 C 0.06431 0.80388 0.57184 1.00000
C2 C 0.19612 0.93569 0.92816 1.00000
C3 C 0.93569 0.19612 0.42816 1.00000
C4 C 0.80388 0.06431 0.07184 1.00000
C5 C 0.09953 0.21176 0.89541 1.00000
C6 C 0.78824 0.90047 0.60459 1.00000
C7 C 0.90047 0.78824 0.10459 1.00000
C8 C 0.21176 0.09953 0.39541 1.00000
N1 N 0.10371 0.68897 0.61995 1.00000
N2 N 0.31103 0.89629 0.88005 1.00000
N3 N 0.89629 0.31103 0.38005 1.00000
N4 N 0.68897 0.10371 0.11995 1.00000
N5 N 0.15931 0.33667 0.83270 1.00000
N6 N 0.66333 0.84069 0.66730 1.00000
N7 N 0.84069 0.66333 0.16730 1.00000
N8 N 0.33667 0.15931 0.33270 1.00000
O1 O 0.83284 0.45614 0.83019 1.00000
O2 O 0.54386 0.16716 0.66981 1.00000
O3 O 0.16716 0.54386 0.16981 1.00000
O4 O 0.45614 0.83284 0.33019 1.00000
O5 O 0.65209 0.53390 0.56169 1.00000
O6 O 0.46610 0.34791 0.93831 1.00000
O7 O 0.34791 0.46610 0.43831 1.00000
O8 O 0.53390 0.65209 0.06169 1.00000
