CrHO3
Alexandria ALEXAlex-ID: agm003714976 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_6121_spg63
H2O Cr5O12 Cr(H3O4)2
2022-04-16 00:19:44.947739
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003714976).
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
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# CIF generated by HEAS from Alexandria entry agm003714976
data_agm003714976
_cell_length_a 2.80089
_cell_length_b 4.77315
_cell_length_c 9.10181
_cell_angle_alpha 90.00000
_cell_angle_beta 98.85096
_cell_angle_gamma 90.00000
_cell_volume 120.23383
_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 0.36704 0.75000 0.73409 1.00000
Cr2 Cr 0.63296 0.25000 0.26591 1.00000
H1 H 0.84201 0.25000 0.68402 1.00000
H2 H 0.15799 0.75000 0.31598 1.00000
O1 O 0.83953 0.99826 0.67907 1.00000
O2 O 0.16047 0.49826 0.32093 1.00000
O3 O 0.54515 0.25000 0.09030 1.00000
O4 O 0.16047 0.00174 0.32093 1.00000
O5 O 0.83953 0.50174 0.67907 1.00000
O6 O 0.45485 0.75000 0.90970 1.00000
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