Cr3O8
Alexandria ALEXAlex-ID: agm005508514 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B8_47_spg12
Cr5O12 Cr2O7
2023-03-15 11:00:49.579526
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005508514).
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 agm005508514
data_agm005508514
_cell_length_a 5.64264
_cell_length_b 5.64264
_cell_length_c 6.93374
_cell_angle_alpha 55.11273
_cell_angle_beta 55.11273
_cell_angle_gamma 60.66326
_cell_volume 144.13053
_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 0.77202 0.77202 0.12751 1.00000
Cr2 Cr 0.22798 0.22798 0.87249 1.00000
Cr3 Cr 0.50000 0.50000 0.00000 1.00000
O1 O 0.56443 0.06392 0.21427 1.00000
O2 O 0.06392 0.56443 0.21427 1.00000
O3 O 0.43557 0.93608 0.78573 1.00000
O4 O 0.93608 0.43557 0.78573 1.00000
O5 O 0.91556 0.91556 0.82294 1.00000
O6 O 0.08444 0.08444 0.17706 1.00000
O7 O 0.44325 0.44325 0.78276 1.00000
O8 O 0.55675 0.55675 0.21724 1.00000
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