GdH6C4NO9
Alexandria ALEXAlex-ID: agm005247587 · Space group: P2/c (#13)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4D6E9_0_spg13
H5CNO3 GdHCO4 CO2 C
2022-12-13 11:31:50.300654
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005247587).
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 agm005247587
data_agm005247587
_cell_length_a 6.11444
_cell_length_b 8.16275
_cell_length_c 12.38302
_cell_angle_alpha 48.88580
_cell_angle_beta 89.99932
_cell_angle_gamma 89.99958
_cell_volume 465.63429
_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
Gd1 Gd 0.61179 0.50000 0.25000 1.00000
Gd2 Gd 0.38821 0.50000 0.75000 1.00000
H1 H 0.91242 0.04638 0.29533 1.00000
H2 H 0.09554 0.61259 0.17014 1.00000
H3 H 0.89294 0.87005 0.83015 1.00000
H4 H 0.09554 0.38741 0.32985 1.00000
H5 H 0.91242 0.95362 0.20467 1.00000
H6 H 0.90446 0.38741 0.82986 1.00000
H7 H 0.10707 0.87006 0.33014 1.00000
H8 H 0.90446 0.61259 0.67015 1.00000
H9 H 0.08758 0.04638 0.79533 1.00000
H10 H 0.08758 0.95362 0.70467 1.00000
H11 H 0.89293 0.12994 0.66986 1.00000
H12 H 0.10706 0.12995 0.16985 1.00000
C1 C 0.40661 0.41751 0.04695 1.00000
C2 C 0.40661 0.58249 0.45305 1.00000
C3 C 0.61093 0.03131 0.01375 1.00000
C4 C 0.38907 0.96869 0.98625 1.00000
C5 C 0.38907 0.03131 0.51375 1.00000
C6 C 0.61093 0.96869 0.48625 1.00000
C7 C 0.59339 0.41751 0.54695 1.00000
C8 C 0.59339 0.58249 0.95305 1.00000
N1 N 0.00920 0.00000 0.25000 1.00000
N2 N 0.99080 1.00000 0.75000 1.00000
O1 O 0.39626 0.33767 0.17528 1.00000
O2 O 0.73040 0.87793 0.11498 1.00000
O3 O 0.34394 0.76835 0.06629 1.00000
O4 O 0.26960 0.12207 0.88502 1.00000
O5 O 0.27766 0.37296 0.98882 1.00000
O6 O 0.60374 0.33767 0.67528 1.00000
O7 O 0.72234 0.37296 0.48882 1.00000
O8 O 0.65606 0.23165 0.93371 1.00000
O9 O 0.65607 0.76835 0.56629 1.00000
O10 O 0.72234 0.62704 0.01118 1.00000
O11 O 0.26960 0.87793 0.61498 1.00000
O12 O 0.34393 0.23165 0.43371 1.00000
O13 O 0.39626 0.66233 0.32472 1.00000
O14 O 0.73040 0.12207 0.38502 1.00000
O15 O 0.99956 0.50000 0.25000 1.00000
O16 O 0.00044 0.50000 0.75000 1.00000
O17 O 0.60374 0.66233 0.82472 1.00000
O18 O 0.27766 0.62704 0.51118 1.00000
