KNa2Cr2O7
Alexandria ALEXAlex-ID: agm004589653 · Space group: R32 (#155)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D7_6_spg155
K3NaCr2O8 Na2CrO4 KCr3O8 Cr2O3
2022-06-26 03:05:52.425306
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004589653).
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 agm004589653
data_agm004589653
_cell_length_a 6.09668
_cell_length_b 6.09668
_cell_length_c 8.47455
_cell_angle_alpha 68.91790
_cell_angle_beta 68.91790
_cell_angle_gamma 60.00000
_cell_volume 248.14970
_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
K1 K 0.50000 0.50000 0.50000 1.00000
Na1 Na 0.77347 0.77347 0.67958 1.00000
Na2 Na 0.22653 0.22653 0.32042 1.00000
Cr1 Cr 0.92375 0.92375 0.22874 1.00000
Cr2 Cr 0.07625 0.07625 0.77126 1.00000
O1 O 0.15396 0.90692 0.30148 1.00000
O2 O 0.63764 0.15396 0.30148 1.00000
O3 O 0.90692 0.63764 0.30148 1.00000
O4 O 0.36236 0.09308 0.69852 1.00000
O5 O 0.84604 0.36236 0.69852 1.00000
O6 O 0.00000 0.00000 0.00000 1.00000
O7 O 0.09308 0.84604 0.69852 1.00000
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