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HEAS Data Platform · Materials Science Database

CoNi9O10

Alexandria ALEX

Alex-ID: agm008317126 · Space group: P-1 (#2)

Basic Information

Formula
CoNi9O10
Alex-ID
agm008317126
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
189.72
ų
Cell a
5.1839
Å
Cell b
5.9862
Å
Cell c
6.6975
Å
α angle
102.91
°
β angle
97.42
°
γ angle
106.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoNi9O10
Co
1.00 · 5.0%
Ni
9.00 · 45.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-0.9138
eV/atom
Corrected total energy
-127.0368
eV
Raw total energy
-98.6639
eV

Electronic Structure

Indirect band gap
2.1234
eV
Direct band gap
2.1625
eV
DOS at Fermi level
0.0000
Total magnetisation
20.9997
μB

Additional Information

Prototype ID

AB9C10_3_spg2

Decomposition

Co3O4 NiO Ni

Computed at

2024-05-04 15:10:23.922401

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: agm008317126).

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 agm008317126
data_agm008317126
_cell_length_a     5.18389
_cell_length_b     5.98620
_cell_length_c     6.69751
_cell_angle_alpha  102.91082
_cell_angle_beta   97.41787
_cell_angle_gamma  106.79339
_cell_volume       189.71948
_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
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.39967 0.79942 0.79953 1.00000
  Ni3 Ni 0.39924 0.30002 0.79928 1.00000
  Ni4 Ni 0.20010 0.40027 0.40036 1.00000
  Ni5 Ni 0.79990 0.59973 0.59964 1.00000
  Ni6 Ni 0.79958 0.10010 0.60024 1.00000
  Ni7 Ni 0.20042 0.89990 0.39976 1.00000
  Ni8 Ni 0.60076 0.69998 0.20072 1.00000
  Ni9 Ni 0.60033 0.20058 0.20047 1.00000
  O1 O 0.69714 0.15115 0.89929 1.00000
  O2 O 0.09947 0.45026 0.70033 1.00000
  O3 O 0.69804 0.64728 0.89890 1.00000
  O4 O 0.10050 0.94916 0.69732 1.00000
  O5 O 0.49967 0.25013 0.49935 1.00000
  O6 O 0.50033 0.74987 0.50065 1.00000
  O7 O 0.30196 0.35272 0.10110 1.00000
  O8 O 0.90053 0.54974 0.29967 1.00000
  O9 O 0.89950 0.05084 0.30268 1.00000
  O10 O 0.30286 0.84885 0.10071 1.00000
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