Nb6Co2NiO18
Alexandria ALEXAlex-ID: agm020658863 · Space group: P-1 (#2)
Basic Information
Formula
Nb6Co2NiO18
Alex-ID
agm020658863
Elements
4
Sites
54
Space group
P-1 (#2)
Crystal system
triclinic
Volume
647.26
ų
Cell a
6.8353
Å
Cell b
10.4301
Å
Cell c
10.7942
Å
α angle
102.28
°
β angle
108.34
°
γ angle
108.90
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Nb6Co2NiO18
Nb
12.00 · 22.2%
Co
4.00 · 7.4%
Ni
2.00 · 3.7%
O
36.00 · 66.7%
Energy & Stability
Energy above hull
0.0197
eV/atom
Formation energy
-2.6426
eV/atom
Corrected total energy
-482.0935
eV
Raw total energy
-444.9871
eV
Electronic Structure
Indirect band gap
2.3453
eV
Direct band gap
2.3768
eV
DOS at Fermi level
0.0000
Total magnetisation
16.1868
μB
Additional Information
Prototype ID
AB2C6D18_11_spg12
Decomposition
Nb2CoO6 Nb2NiO6
Computed at
2024-07-25 06:17:03.475333
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020658863).
Reference
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
BibTeX
@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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm020658863
data_agm020658863
_cell_length_a 6.83530
_cell_length_b 10.43014
_cell_length_c 10.79424
_cell_angle_alpha 102.28174
_cell_angle_beta 108.34119
_cell_angle_gamma 108.90114
_cell_volume 647.26382
_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 0.75281 0.83088 0.62764 1.00000
Nb2 Nb 0.41772 0.83105 0.96180 1.00000
Nb3 Nb 0.08675 0.83169 0.29545 1.00000
Nb4 Nb 0.18576 0.33023 0.09615 1.00000
Nb5 Nb 0.84993 0.33060 0.42957 1.00000
Nb6 Nb 0.51747 0.33072 0.76334 1.00000
Nb7 Nb 0.24719 0.16912 0.37236 1.00000
Nb8 Nb 0.91325 0.16831 0.70455 1.00000
Nb9 Nb 0.58228 0.16895 0.03820 1.00000
Nb10 Nb 0.48253 0.66928 0.23666 1.00000
Nb11 Nb 0.15007 0.66940 0.57043 1.00000
Nb12 Nb 0.81424 0.66977 0.90385 1.00000
Co1 Co 0.83509 0.50023 0.16689 1.00000
Co2 Co 0.16491 0.49977 0.83311 1.00000
Co3 Co 0.50000 0.50000 0.50000 1.00000
Co4 Co 0.00000 0.00000 0.00000 1.00000
Ni1 Ni 0.33350 0.00009 0.66682 1.00000
Ni2 Ni 0.66650 0.99991 0.33318 1.00000
O1 O 0.02237 0.82679 0.61047 1.00000
O2 O 0.68630 0.82490 0.94271 1.00000
O3 O 0.35544 0.82684 0.27689 1.00000
O4 O 0.42407 0.82842 0.60992 1.00000
O5 O 0.09110 0.82628 0.94208 1.00000
O6 O 0.75724 0.82817 0.27621 1.00000
O7 O 0.31548 0.32583 0.30455 1.00000
O8 O 0.98163 0.32591 0.63775 1.00000
O9 O 0.64868 0.32642 0.97107 1.00000
O10 O 0.44734 0.32463 0.57339 1.00000
O11 O 0.11392 0.32493 0.90682 1.00000
O12 O 0.78097 0.32549 0.24049 1.00000
O13 O 0.97763 0.17321 0.38953 1.00000
O14 O 0.64456 0.17316 0.72311 1.00000
O15 O 0.31370 0.17510 0.05729 1.00000
O16 O 0.57593 0.17158 0.39008 1.00000
O17 O 0.24276 0.17183 0.72379 1.00000
O18 O 0.90890 0.17372 0.05792 1.00000
O19 O 0.68452 0.67417 0.69545 1.00000
O20 O 0.35132 0.67358 0.02893 1.00000
O21 O 0.01837 0.67409 0.36225 1.00000
O22 O 0.55266 0.67537 0.42661 1.00000
O23 O 0.21903 0.67451 0.75951 1.00000
O24 O 0.88608 0.67507 0.09318 1.00000
O25 O 0.14412 0.50119 0.16690 1.00000
O26 O 0.47483 0.50055 0.83311 1.00000
O27 O 0.80964 0.50123 0.50012 1.00000
O28 O 0.52517 0.49945 0.16689 1.00000
O29 O 0.85588 0.49881 0.83310 1.00000
O30 O 0.19036 0.49877 0.49988 1.00000
O31 O 0.10178 0.99913 0.20605 1.00000
O32 O 0.43500 0.99932 0.87275 1.00000
O33 O 0.76816 0.99913 0.53897 1.00000
O34 O 0.23184 0.00087 0.46103 1.00000
O35 O 0.56500 0.00068 0.12725 1.00000
O36 O 0.89822 0.00087 0.79395 1.00000
