Cr2H5O2
Alexandria ALEXAlex-ID: agm007322883 · Space group: Ima2 (#46)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_1152_spg46
H2O CrHO2 CrH
2024-03-24 16:36:40.958840
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007322883).
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 agm007322883
data_agm007322883
_cell_length_a 10.24206
_cell_length_b 10.24206
_cell_length_c 10.24206
_cell_angle_alpha 162.78040
_cell_angle_beta 144.65907
_cell_angle_gamma 39.56507
_cell_volume 183.76304
_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 0.92114 0.00000 0.92114 1.00000
Cr2 Cr 0.42114 0.50000 0.92114 1.00000
Cr3 Cr 0.23356 0.00874 0.74229 1.00000
Cr4 Cr 0.73356 0.99126 0.22482 1.00000
H1 H 0.12732 0.70645 0.92283 1.00000
H2 H 0.21637 0.29355 0.42087 1.00000
H3 H 0.62732 0.70449 0.42087 1.00000
H4 H 0.71637 0.29551 0.92283 1.00000
H5 H 0.26396 0.40453 0.36346 1.00000
H6 H 0.95893 0.59547 0.85943 1.00000
H7 H 0.76396 0.40050 0.85943 1.00000
H8 H 0.45893 0.59950 0.36346 1.00000
H9 H 0.98297 0.87868 0.36166 1.00000
H10 H 0.48297 0.12132 0.10429 1.00000
O1 O 0.66039 0.42250 0.72183 1.00000
O2 O 0.29934 0.57750 0.23790 1.00000
O3 O 0.16039 0.43856 0.23790 1.00000
O4 O 0.79934 0.56144 0.72183 1.00000
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