Ni23O25

Alexandria ALEX

Alex-ID: agm007756533 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Ni23O25

Alex-ID

agm007756533

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

461.11

Å³

Cell a

6.6176

Cell b

6.6487

Cell c

11.4802

α angle

73.08

β angle

96.56

γ angle

107.33

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ni23O25

23.00 · 47.9%

25.00 · 52.1%

Energy & Stability

Energy above hull

0.0192

eV/atom

Formation energy

-0.8406

eV/atom

Corrected total energy

-297.3331

Raw total energy

-230.0038

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0136

DOS at Fermi level

18.9686

Total magnetisation

42.0000

μB

Additional Information

Prototype ID

A23B25_1_spg2

Decomposition

NiO8 NiO

Computed at

2024-07-29 22:59:50.201871

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: agm007756533).

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 agm007756533
data_agm007756533
_cell_length_a     6.61760
_cell_length_b     6.64865
_cell_length_c     11.48023
_cell_angle_alpha  73.08392
_cell_angle_beta   96.55840
_cell_angle_gamma  107.32910
_cell_volume       461.10856
_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 0.69491 0.43587 0.83897 1.00000
  Ni2 Ni 0.30003 0.96274 0.56330 1.00000
  Ni3 Ni 0.31032 0.76026 0.35939 1.00000
  Ni4 Ni 0.89810 0.48829 0.27932 1.00000
  Ni5 Ni 0.30509 0.56413 0.16103 1.00000
  Ni6 Ni 0.50207 0.19045 0.20041 1.00000
  Ni7 Ni 0.89687 0.27363 0.08260 1.00000
  Ni8 Ni 0.30013 0.35755 0.95700 1.00000
  Ni9 Ni 0.50000 0.00000 0.00000 1.00000
  Ni10 Ni 0.90968 0.08195 0.87694 1.00000
  Ni11 Ni 0.10313 0.72637 0.91740 1.00000
  Ni12 Ni 0.49793 0.80955 0.79959 1.00000
  Ni13 Ni 0.90543 0.88337 0.68153 1.00000
  Ni14 Ni 0.10190 0.51171 0.72068 1.00000
  Ni15 Ni 0.49536 0.59183 0.60479 1.00000
  Ni16 Ni 0.68968 0.23974 0.64061 1.00000
  Ni17 Ni 0.89667 0.68247 0.47621 1.00000
  Ni18 Ni 0.10333 0.31753 0.52379 1.00000
  Ni19 Ni 0.50464 0.40817 0.39521 1.00000
  Ni20 Ni 0.69997 0.03726 0.43670 1.00000
  Ni21 Ni 0.09457 0.11663 0.31847 1.00000
  Ni22 Ni 0.09032 0.91805 0.12306 1.00000
  Ni23 Ni 0.69987 0.64245 0.04300 1.00000
  O1 O 0.99844 0.59795 0.09903 1.00000
  O2 O 0.59911 0.31856 0.01893 1.00000
  O3 O 0.00156 0.40205 0.90097 1.00000
  O4 O 0.62186 0.11742 0.82586 1.00000
  O5 O 0.98042 0.20110 0.69698 1.00000
  O6 O 0.19180 0.81852 0.73823 1.00000
  O7 O 0.60064 0.92164 0.61936 1.00000
  O8 O 0.00000 0.00000 0.50000 1.00000
  O9 O 0.19746 0.63909 0.53947 1.00000
  O10 O 0.59518 0.71330 0.43241 1.00000
  O11 O 0.80254 0.36091 0.46053 1.00000
  O12 O 0.39936 0.07836 0.38064 1.00000
  O13 O 0.01958 0.79890 0.30302 1.00000
  O14 O 0.20029 0.43895 0.34024 1.00000
  O15 O 0.59216 0.49865 0.21770 1.00000
  O16 O 0.80820 0.18148 0.26177 1.00000
  O17 O 0.19961 0.24354 0.13967 1.00000
  O18 O 0.37814 0.88258 0.17414 1.00000
  O19 O 0.80828 0.96819 0.04739 1.00000
  O20 O 0.19172 0.03181 0.95261 1.00000
  O21 O 0.40089 0.68144 0.98107 1.00000
  O22 O 0.80039 0.75646 0.86033 1.00000
  O23 O 0.40784 0.50135 0.78230 1.00000
  O24 O 0.79971 0.56105 0.65976 1.00000
  O25 O 0.40482 0.28670 0.56759 1.00000

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