NaHCO3
Alexandria ALEXAlex-ID: agm082297263 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_1431_spg15
NaHCO3
2025-03-11 07:55:26
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm082297263).
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 agm082297263
data_agm082297263
_cell_length_a 6.06095
_cell_length_b 6.06095
_cell_length_c 11.46749
_cell_angle_alpha 74.19560
_cell_angle_beta 105.80440
_cell_angle_gamma 98.21640
_cell_volume 388.93608
_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 0.76276 0.05609 0.59905 1.00000
Na2 Na 0.23724 0.94391 0.40095 1.00000
Na3 Na 0.05609 0.76276 0.90095 1.00000
Na4 Na 0.94391 0.23724 0.09905 1.00000
H1 H 0.54411 0.96270 0.81626 1.00000
H2 H 0.45589 0.03730 0.18374 1.00000
H3 H 0.96270 0.54411 0.68374 1.00000
H4 H 0.03730 0.45589 0.31626 1.00000
C1 C 0.12523 0.72540 0.19214 1.00000
C2 C 0.87477 0.27460 0.80786 1.00000
C3 C 0.72540 0.12523 0.30786 1.00000
C4 C 0.27460 0.87477 0.69214 1.00000
O1 O 0.08460 0.60983 0.11172 1.00000
O2 O 0.91540 0.39017 0.88828 1.00000
O3 O 0.60983 0.08460 0.38828 1.00000
O4 O 0.39017 0.91540 0.61172 1.00000
O5 O 0.80961 0.05990 0.82366 1.00000
O6 O 0.19039 0.94010 0.17634 1.00000
O7 O 0.05990 0.80961 0.67634 1.00000
O8 O 0.94010 0.19039 0.32366 1.00000
O9 O 0.62184 0.09915 0.18991 1.00000
O10 O 0.37816 0.90085 0.81009 1.00000
O11 O 0.09915 0.62184 0.31009 1.00000
O12 O 0.90085 0.37816 0.68991 1.00000
