NiCO4
Alexandria ALEXAlex-ID: agm005289403 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_807_spg14
NiCO3 NiO8 CO2
2023-05-09 14:09:20.278670
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005289403).
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 agm005289403
data_agm005289403
_cell_length_a 9.08472
_cell_length_b 3.12428
_cell_length_c 9.26770
_cell_angle_alpha 89.08729
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 263.01325
_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
Ni1 Ni 0.32434 0.61605 0.87201 1.00000
Ni2 Ni 0.17566 0.61605 0.37201 1.00000
Ni3 Ni 0.82434 0.38395 0.62799 1.00000
Ni4 Ni 0.67566 0.38395 0.12799 1.00000
C1 C 0.64648 0.80503 0.84735 1.00000
C2 C 0.85352 0.80503 0.34735 1.00000
C3 C 0.14648 0.19497 0.65265 1.00000
C4 C 0.35352 0.19497 0.15265 1.00000
O1 O 0.53041 0.63514 0.79928 1.00000
O2 O 0.96959 0.63514 0.29928 1.00000
O3 O 0.44058 0.59272 0.50438 1.00000
O4 O 0.66390 0.88679 0.98505 1.00000
O5 O 0.75863 0.87332 0.76017 1.00000
O6 O 0.05942 0.59272 0.00438 1.00000
O7 O 0.83610 0.88679 0.48505 1.00000
O8 O 0.74137 0.87332 0.26017 1.00000
O9 O 0.25863 0.12668 0.73983 1.00000
O10 O 0.16390 0.11321 0.51495 1.00000
O11 O 0.94058 0.40728 0.99562 1.00000
O12 O 0.24137 0.12668 0.23983 1.00000
O13 O 0.33610 0.11321 0.01495 1.00000
O14 O 0.55942 0.40728 0.49562 1.00000
O15 O 0.03041 0.36486 0.70072 1.00000
O16 O 0.46959 0.36486 0.20072 1.00000
