SmHCO4
Alexandria ALEXAlex-ID: agm005261853 · Space group: P2_12_12_1 (#19)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4_191_spg19
SmHCO4
2023-05-11 07:52:21.183679
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005261853).
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 agm005261853
data_agm005261853
_cell_length_a 4.93984
_cell_length_b 7.21876
_cell_length_c 8.63013
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 307.74658
_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
Sm1 Sm 0.51174 0.88719 0.16526 1.00000
Sm2 Sm 0.48826 0.38719 0.33474 1.00000
Sm3 Sm 0.01174 0.61281 0.83474 1.00000
Sm4 Sm 0.98826 0.11281 0.66526 1.00000
H1 H 0.62825 0.74598 0.46810 1.00000
H2 H 0.37175 0.24598 0.03190 1.00000
H3 H 0.12825 0.75402 0.53190 1.00000
H4 H 0.87175 0.25402 0.96810 1.00000
C1 C 0.99569 0.05137 0.32753 1.00000
C2 C 0.00431 0.55137 0.17247 1.00000
C3 C 0.49569 0.44863 0.67247 1.00000
C4 C 0.50431 0.94863 0.82753 1.00000
O1 O 0.01510 0.95140 0.20442 1.00000
O2 O 0.98490 0.45140 0.29558 1.00000
O3 O 0.51510 0.54860 0.79558 1.00000
O4 O 0.48490 0.04860 0.70442 1.00000
O5 O 0.49849 0.70609 0.38862 1.00000
O6 O 0.50151 0.20609 0.11138 1.00000
O7 O 0.99849 0.79391 0.61138 1.00000
O8 O 0.00151 0.29391 0.88862 1.00000
O9 O 0.75748 0.08930 0.38331 1.00000
O10 O 0.24252 0.58930 0.11669 1.00000
O11 O 0.25748 0.41070 0.61669 1.00000
O12 O 0.74252 0.91070 0.88331 1.00000
O13 O 0.70920 0.39368 0.59847 1.00000
O14 O 0.29080 0.89368 0.90153 1.00000
O15 O 0.20920 0.10632 0.40153 1.00000
O16 O 0.79080 0.60632 0.09847 1.00000
