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HEAS Data Platform · Materials Science Database

Ni2O5

Alexandria ALEX

Alex-ID: agm005227537 · Space group: C2/c (#15)

Basic Information

Formula
Ni2O5
Alex-ID
agm005227537
Elements
2
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
140.87
ų
Cell a
6.0587
Å
Cell b
6.0587
Å
Cell c
5.5120
Å
α angle
78.65
°
β angle
78.65
°
γ angle
45.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2O5
Ni
4.00 · 28.6%
O
10.00 · 71.4%

Energy & Stability

Energy above hull
0.2838
eV/atom
Formation energy
-0.4078
eV/atom
Corrected total energy
-78.4273
eV
Raw total energy
-62.7484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.7666
Total magnetisation
5.9955
μB

Additional Information

Prototype ID

A2B5_113_spg15

Decomposition

NiO8 NiO

Computed at

2023-05-06 19:46:31.983931

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: agm005227537).

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 agm005227537
data_agm005227537
_cell_length_a     6.05871
_cell_length_b     6.05871
_cell_length_c     5.51197
_cell_angle_alpha  78.64895
_cell_angle_beta   78.64895
_cell_angle_gamma  45.44953
_cell_volume       140.86832
_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
  Ni1 Ni 0.08316 0.63357 0.30072 1.00000
  Ni2 Ni 0.36643 0.91684 0.19928 1.00000
  Ni3 Ni 0.91684 0.36643 0.69928 1.00000
  Ni4 Ni 0.63357 0.08316 0.80072 1.00000
  O1 O 0.17642 0.25865 0.39466 1.00000
  O2 O 0.74135 0.82358 0.10534 1.00000
  O3 O 0.82358 0.74135 0.60534 1.00000
  O4 O 0.25865 0.17642 0.89466 1.00000
  O5 O 0.98866 0.01134 0.75000 1.00000
  O6 O 0.01134 0.98866 0.25000 1.00000
  O7 O 0.54433 0.57446 0.48792 1.00000
  O8 O 0.42554 0.45567 0.01208 1.00000
  O9 O 0.45567 0.42554 0.51208 1.00000
  O10 O 0.57446 0.54433 0.98792 1.00000
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