NbCoNi(P2O7)2
Alexandria ALEXAlex-ID: agm011017150 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4E14_12_spg1
CoNi(PO3)4 Co(PO3)2 NbPO5 Ni
2024-05-15 02:55:32.506110
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011017150).
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 agm011017150
data_agm011017150
_cell_length_a 5.03402
_cell_length_b 7.05830
_cell_length_c 8.41483
_cell_angle_alpha 90.70100
_cell_angle_beta 90.27751
_cell_angle_gamma 104.07841
_cell_volume 289.98094
_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
Nb1 Nb 0.19597 0.72965 0.47520 1.00000
Co1 Co 0.29554 0.09139 0.83013 1.00000
Ni1 Ni 0.80991 0.28685 0.99443 1.00000
P1 P 0.37773 0.51196 0.80858 1.00000
P2 P 0.25419 0.11803 0.20768 1.00000
P3 P 0.71841 0.88854 0.72893 1.00000
P4 P 0.63535 0.49391 0.28467 1.00000
O1 O 0.89309 0.81888 0.60650 1.00000
O2 O 0.20831 0.93527 0.31594 1.00000
O3 O 0.15956 0.47619 0.93217 1.00000
O4 O 0.26085 0.54392 0.64255 1.00000
O5 O 0.48083 0.64554 0.33831 1.00000
O6 O 0.46194 0.94205 0.65420 1.00000
O7 O 0.59965 0.71672 0.85056 1.00000
O8 O 0.44628 0.27915 0.32447 1.00000
O9 O 0.42280 0.09152 0.05841 1.00000
O10 O 0.54425 0.35517 0.79589 1.00000
O11 O 0.70175 0.50285 0.11114 1.00000
O12 O 0.89382 0.51083 0.39005 1.00000
O13 O 0.88750 0.05983 0.82953 1.00000
O14 O 0.98842 0.16828 0.17076 1.00000
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