NdCO4
Alexandria ALEXAlex-ID: agm005778552 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_2784_spg15
Nd2CO5 Nd(CO3)2 NdO5
2023-08-05 16:57:40.083409
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005778552).
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 agm005778552
data_agm005778552
_cell_length_a 5.96866
_cell_length_b 5.96866
_cell_length_c 6.82602
_cell_angle_alpha 75.28322
_cell_angle_beta 75.28322
_cell_angle_gamma 123.49672
_cell_volume 171.10848
_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 0.60326 0.39674 0.75000 1.00000
Nd2 Nd 0.39674 0.60326 0.25000 1.00000
C1 C 0.10788 0.89212 0.25000 1.00000
C2 C 0.89212 0.10788 0.75000 1.00000
O1 O 0.72293 0.79650 0.83647 1.00000
O2 O 0.84174 0.21456 0.57019 1.00000
O3 O 0.20350 0.27707 0.66353 1.00000
O4 O 0.78544 0.15826 0.92981 1.00000
O5 O 0.21456 0.84174 0.07019 1.00000
O6 O 0.79650 0.72293 0.33647 1.00000
O7 O 0.15826 0.78544 0.42981 1.00000
O8 O 0.27707 0.20350 0.16353 1.00000
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