AcNiBO4
Alexandria ALEXAlex-ID: agm005062002 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4_548_spg74
NiO AcBO3
2022-07-15 08:00:59.607525
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005062002).
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 agm005062002
data_agm005062002
_cell_length_a 5.25021
_cell_length_b 6.40696
_cell_length_c 6.40696
_cell_angle_alpha 85.37115
_cell_angle_beta 65.81233
_cell_angle_gamma 65.81233
_cell_volume 178.34990
_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
Ac1 Ac 0.00000 0.00000 0.00000 1.00000
Ac2 Ac 0.00000 0.50000 0.50000 1.00000
Ni1 Ni 0.50000 0.00000 0.50000 1.00000
Ni2 Ni 0.00000 0.00000 0.50000 1.00000
B1 B 0.59535 0.65465 0.15465 1.00000
B2 B 0.40465 0.34535 0.84535 1.00000
O1 O 0.69032 0.70545 0.91390 1.00000
O2 O 0.30968 0.58610 0.79455 1.00000
O3 O 0.69032 0.41390 0.20545 1.00000
O4 O 0.30968 0.29455 0.08610 1.00000
O5 O 0.24379 0.77228 0.27228 1.00000
O6 O 0.71164 0.77228 0.27228 1.00000
O7 O 0.28836 0.22772 0.72772 1.00000
O8 O 0.75621 0.22772 0.72772 1.00000
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