ThCrO7
Alexandria ALEXAlex-ID: agm005290580 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC7_72_spg63
Cr2O7 O2 ThO2
2023-05-08 00:38:39.779094
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005290580).
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 agm005290580
data_agm005290580
_cell_length_a 7.00875
_cell_length_b 7.50063
_cell_length_c 7.63968
_cell_angle_alpha 60.87875
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 350.85039
_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
Th1 Th 0.25000 0.86376 0.27373 1.00000
Th2 Th 0.75000 0.13624 0.72627 1.00000
Cr1 Cr 0.25000 0.28684 0.42858 1.00000
Cr2 Cr 0.75000 0.71316 0.57142 1.00000
O1 O 0.49973 0.91006 0.99944 1.00000
O2 O 0.99973 0.08994 0.00056 1.00000
O3 O 0.50027 0.08994 0.00056 1.00000
O4 O 0.00027 0.91006 0.99944 1.00000
O5 O 0.44181 0.21315 0.57662 1.00000
O6 O 0.94181 0.78685 0.42338 1.00000
O7 O 0.55819 0.78685 0.42338 1.00000
O8 O 0.05819 0.21315 0.57662 1.00000
O9 O 0.25000 0.17721 0.28518 1.00000
O10 O 0.75000 0.82279 0.71482 1.00000
O11 O 0.25000 0.53883 0.28605 1.00000
O12 O 0.75000 0.46117 0.71395 1.00000
O13 O 0.25000 0.70500 0.59790 1.00000
O14 O 0.75000 0.29500 0.40210 1.00000
Get direct link