CaNpMnNiO6
Alexandria ALEXAlex-ID: agm011620141 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCDE6_0_spg216
CaNpO4 Mn3O4 Ni NiO
2024-05-31 20:17:03.805209
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011620141).
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 agm011620141
data_agm011620141
_cell_length_a 5.37273
_cell_length_b 5.45649
_cell_length_c 5.58429
_cell_angle_alpha 118.50021
_cell_angle_beta 118.38547
_cell_angle_gamma 89.02688
_cell_volume 121.82182
_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
Ca1 Ca 0.71951 0.28070 0.99539 1.00000
Np1 Np 0.27683 0.80141 0.00008 1.00000
Mn1 Mn 0.49176 0.50279 0.49088 1.00000
Ni1 Ni 0.00219 0.00233 0.50065 1.00000
O1 O 0.63701 0.68159 0.33559 1.00000
O2 O 0.11846 0.15058 0.97816 1.00000
O3 O 0.30088 0.35833 0.64773 1.00000
O4 O 0.92831 0.70674 0.02626 1.00000
O5 O 0.67048 0.18175 0.36265 1.00000
O6 O 0.35458 0.83366 0.66260 1.00000
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