Na3H7(CO3)2
Alexandria ALEXAlex-ID: agm006220080 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C6D7_2_spg15
NaH9O5 NaH3O2 H4C Na2CO3
2024-01-29 20:12:02
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006220080).
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 agm006220080
data_agm006220080
_cell_length_a 13.12386
_cell_length_b 13.12386
_cell_length_c 9.92002
_cell_angle_alpha 75.21274
_cell_angle_beta 75.21274
_cell_angle_gamma 15.69591
_cell_volume 446.62083
_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
Na1 Na 0.52966 0.22843 0.92504 1.00000
Na2 Na 0.47034 0.77157 0.07496 1.00000
Na3 Na 0.77157 0.47034 0.57496 1.00000
Na4 Na 0.22843 0.52966 0.42504 1.00000
Na5 Na 0.24583 0.75417 0.75000 1.00000
Na6 Na 0.75417 0.24583 0.25000 1.00000
C1 C 0.68388 0.16775 0.60032 1.00000
C2 C 0.31612 0.83225 0.39968 1.00000
C3 C 0.83225 0.31612 0.89968 1.00000
C4 C 0.16775 0.68388 0.10032 1.00000
O1 O 0.42752 0.65681 0.51536 1.00000
O2 O 0.57248 0.34319 0.48464 1.00000
O3 O 0.34319 0.57248 0.98464 1.00000
O4 O 0.65681 0.42752 0.01536 1.00000
O5 O 0.70534 0.17623 0.71318 1.00000
O6 O 0.29466 0.82377 0.28682 1.00000
O7 O 0.82377 0.29466 0.78682 1.00000
O8 O 0.17623 0.70534 0.21318 1.00000
O9 O 0.75431 0.00580 0.58866 1.00000
O10 O 0.24569 0.99420 0.41134 1.00000
O11 O 0.99420 0.24569 0.91134 1.00000
O12 O 0.00580 0.75431 0.08866 1.00000
H1 H 0.24565 0.28938 0.58225 1.00000
H2 H 0.75435 0.71062 0.41775 1.00000
H3 H 0.71062 0.75435 0.91775 1.00000
H4 H 0.28938 0.24565 0.08225 1.00000
H5 H 0.34694 0.22869 0.61613 1.00000
H6 H 0.65306 0.77131 0.38387 1.00000
H7 H 0.77131 0.65306 0.88387 1.00000
H8 H 0.22869 0.34694 0.11613 1.00000
H9 H 0.50000 0.50000 0.50000 1.00000
H10 H 0.50000 0.50000 0.00000 1.00000
H11 H 0.24334 0.06430 0.73629 1.00000
H12 H 0.75666 0.93570 0.26371 1.00000
H13 H 0.93570 0.75666 0.76371 1.00000
H14 H 0.06430 0.24334 0.23629 1.00000
