CrH8C4NO10
Alexandria ALEXAlex-ID: agm005285507 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4D8E10_1_spg8
H5CNO3 CrHO2 H2O CO2 C
2023-05-09 14:31:08.198815
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005285507).
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 agm005285507
data_agm005285507
_cell_length_a 5.01177
_cell_length_b 5.01177
_cell_length_c 10.41135
_cell_angle_alpha 88.46809
_cell_angle_beta 88.46809
_cell_angle_gamma 93.90755
_cell_volume 260.70303
_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
Cr1 Cr 0.51031 0.51031 0.49680 1.00000
H1 H 0.27907 0.05364 0.59732 1.00000
H2 H 0.05364 0.27907 0.59732 1.00000
H3 H 0.74329 0.96862 0.39559 1.00000
H4 H 0.96862 0.74329 0.39559 1.00000
H5 H 0.86584 0.86584 0.93650 1.00000
H6 H 0.10485 0.10485 0.97358 1.00000
H7 H 0.05341 0.82179 0.06593 1.00000
H8 H 0.82179 0.05341 0.06593 1.00000
C1 C 0.49402 0.28160 0.25103 1.00000
C2 C 0.28160 0.49402 0.25103 1.00000
C3 C 0.53324 0.74586 0.73963 1.00000
C4 C 0.74586 0.53324 0.73963 1.00000
N1 N 0.96358 0.96358 0.01015 1.00000
O1 O 0.62269 0.26339 0.35867 1.00000
O2 O 0.26339 0.62269 0.35867 1.00000
O3 O 0.39926 0.75871 0.63261 1.00000
O4 O 0.75871 0.39926 0.63261 1.00000
O5 O 0.22551 0.22551 0.55726 1.00000
O6 O 0.79468 0.79468 0.43377 1.00000
O7 O 0.52847 0.14557 0.15600 1.00000
O8 O 0.14557 0.52847 0.15600 1.00000
O9 O 0.50535 0.88925 0.83220 1.00000
O10 O 0.88925 0.50535 0.83220 1.00000
