Na2Cr(CO3)2
Alexandria ALEXAlex-ID: agm002201995 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D6_26_spg166
NaCr(CO3)2 Na2CO3 Cr2O3 C
2018-07-14 14:10:03
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002201995).
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 agm002201995
data_agm002201995
_cell_length_a 5.02287
_cell_length_b 5.02293
_cell_length_c 6.35502
_cell_angle_alpha 66.71079
_cell_angle_beta 66.70840
_cell_angle_gamma 59.99443
_cell_volume 123.53103
_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 0.00000 0.00000 0.00000 1.00000
C1 C 0.58821 0.58825 0.23518 1.00000
C2 C 0.41179 0.41175 0.76482 1.00000
O1 O 0.34167 0.70099 0.76067 1.00000
O2 O 0.19680 0.34165 0.76070 1.00000
O3 O 0.70103 0.19677 0.76066 1.00000
O4 O 0.65833 0.29901 0.23933 1.00000
O5 O 0.29897 0.80323 0.23934 1.00000
O6 O 0.80320 0.65835 0.23930 1.00000
Na1 Na 0.19806 0.19807 0.40562 1.00000
Na2 Na 0.80194 0.80193 0.59438 1.00000
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