NdHCO4
Alexandria ALEXAlex-ID: agm005289913 · Space group: P2_12_12_1 (#19)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4_191_spg19
NdHCO4
2023-05-11 07:44:52.676239
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005289913).
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 agm005289913
data_agm005289913
_cell_length_a 4.99518
_cell_length_b 7.32312
_cell_length_c 8.65055
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 316.43958
_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
Nd1 Nd 0.49550 0.89124 0.33331 1.00000
Nd2 Nd 0.50450 0.39124 0.16669 1.00000
Nd3 Nd 0.99550 0.60876 0.66669 1.00000
Nd4 Nd 0.00450 0.10876 0.83331 1.00000
H1 H 0.63019 0.24678 0.47030 1.00000
H2 H 0.36981 0.74678 0.02970 1.00000
H3 H 0.13019 0.25322 0.52970 1.00000
H4 H 0.86981 0.75322 0.97030 1.00000
C1 C 0.00308 0.05317 0.17474 1.00000
C2 C 0.99692 0.55317 0.32526 1.00000
C3 C 0.50308 0.44683 0.82526 1.00000
C4 C 0.49692 0.94683 0.67474 1.00000
O1 O 0.49893 0.20877 0.39207 1.00000
O2 O 0.50107 0.70877 0.10793 1.00000
O3 O 0.99893 0.29123 0.60793 1.00000
O4 O 0.00107 0.79123 0.89207 1.00000
O5 O 0.78525 0.10215 0.10476 1.00000
O6 O 0.21475 0.60215 0.39524 1.00000
O7 O 0.28525 0.39785 0.89524 1.00000
O8 O 0.71475 0.89785 0.60476 1.00000
O9 O 0.73407 0.40408 0.88446 1.00000
O10 O 0.26593 0.90408 0.61554 1.00000
O11 O 0.23407 0.09592 0.11554 1.00000
O12 O 0.76593 0.59592 0.38446 1.00000
O13 O 0.99349 0.95418 0.29776 1.00000
O14 O 0.00651 0.45418 0.20224 1.00000
O15 O 0.49349 0.54582 0.70224 1.00000
O16 O 0.50651 0.04582 0.79776 1.00000
