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HEAS Data Platform · Materials Science Database

Nb2NiO6

Alexandria ALEX

Alex-ID: agm097349727 · Space group: Pmm2 (#25)

Basic Information

Formula
Nb2NiO6
Alex-ID
agm097349727
Elements
3
Sites
9
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
132.17
ų
Cell a
4.0937
Å
Cell b
3.9655
Å
Cell c
8.1417
Å
α angle
89.99
°
β angle
90.02
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2NiO6
Nb
2.00 · 22.2%
Ni
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1363
eV/atom
Formation energy
-2.4651
eV/atom
Corrected total energy
-77.8587
eV
Raw total energy
-71.4810
eV

Electronic Structure

Indirect band gap
1.6060
eV
Direct band gap
2.1760
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9999
μB

Additional Information

Prototype ID

AB2C6_129_spg123

Decomposition

Nb2NiO6

Computed at

2025-04-07 04:20:20

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: agm097349727).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm097349727
data_agm097349727
_cell_length_a     4.09375
_cell_length_b     3.96550
_cell_length_c     8.14168
_cell_angle_alpha  89.98629
_cell_angle_beta   90.01799
_cell_angle_gamma  90.00989
_cell_volume       132.17018
_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 0.90349 0.11078 0.07016 1.00000
  Nb2 Nb 0.90380 0.11145 0.54099 1.00000
  Ni1 Ni 0.68413 0.61076 0.80538 1.00000
  O1 O 0.83687 0.61088 0.03204 1.00000
  O2 O 0.34408 0.11173 0.55219 1.00000
  O3 O 0.79836 0.11099 0.80556 1.00000
  O4 O 0.34377 0.11083 0.05916 1.00000
  O5 O 0.83733 0.61140 0.57894 1.00000
  O6 O 0.84818 0.11118 0.30559 1.00000
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