ZnCr4O8
Alexandria ALEXAlex-ID: agm005233124 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C8_0_spg166
CrO2 ZnCr2O4
2023-05-06 13:59:31.101096
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005233124).
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 agm005233124
data_agm005233124
_cell_length_a 6.02432
_cell_length_b 6.02432
_cell_length_c 6.02432
_cell_angle_alpha 58.90704
_cell_angle_beta 58.90704
_cell_angle_gamma 58.90704
_cell_volume 150.74371
_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
Zn1 Zn 0.50000 0.50000 0.50000 1.00000
Cr1 Cr 0.50000 0.00000 0.50000 1.00000
Cr2 Cr 0.50000 0.50000 0.00000 1.00000
Cr3 Cr 0.00000 0.50000 0.50000 1.00000
Cr4 Cr 0.00000 0.00000 0.00000 1.00000
O1 O 0.75795 0.27453 0.75795 1.00000
O2 O 0.72547 0.24205 0.24205 1.00000
O3 O 0.24205 0.72547 0.24205 1.00000
O4 O 0.24205 0.24205 0.72547 1.00000
O5 O 0.27127 0.27127 0.27127 1.00000
O6 O 0.72873 0.72873 0.72873 1.00000
O7 O 0.75795 0.75795 0.27453 1.00000
O8 O 0.27453 0.75795 0.75795 1.00000
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