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Ni(C2O3)2

Alexandria ALEX

Alex-ID: agm005247407 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Ni(C2O3)2
Alex-ID
agm005247407
Elements
3
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
307.54
ų
Cell a
8.3039
Å
Cell b
8.3039
Å
Cell c
7.3674
Å
α angle
59.16
°
β angle
59.16
°
γ angle
46.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni(C2O3)2
Ni
2.00 · 9.1%
C
8.00 · 36.4%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
1.0853
eV/atom
Formation energy
-0.3623
eV/atom
Corrected total energy
-152.8282
eV
Raw total energy
-140.0728
eV

Electronic Structure

Indirect band gap
0.6437
eV
Direct band gap
0.6437
eV
DOS at Fermi level
-0.5602
Total magnetisation
8.0023
μB

Additional Information

Prototype ID

AB4C6_148_spg15

Decomposition

Ni CO2 C

Computed at

2023-05-09 00:38:28.854416

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: agm005247407).

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 agm005247407
data_agm005247407
_cell_length_a     8.30394
_cell_length_b     8.30394
_cell_length_c     7.36742
_cell_angle_alpha  59.15940
_cell_angle_beta   59.15940
_cell_angle_gamma  46.88209
_cell_volume       307.53974
_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 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  C1 C 0.00198 0.26891 0.94115 1.00000
  C2 C 0.73109 0.99802 0.55885 1.00000
  C3 C 0.99802 0.73109 0.05885 1.00000
  C4 C 0.26891 0.00198 0.44115 1.00000
  C5 C 0.90222 0.17789 0.15808 1.00000
  C6 C 0.82211 0.09778 0.34192 1.00000
  C7 C 0.09778 0.82211 0.84192 1.00000
  C8 C 0.17789 0.90222 0.65808 1.00000
  O1 O 0.89922 0.36060 0.79718 1.00000
  O2 O 0.63940 0.10078 0.70282 1.00000
  O3 O 0.10078 0.63940 0.20282 1.00000
  O4 O 0.36060 0.89922 0.29718 1.00000
  O5 O 0.17624 0.25518 0.90708 1.00000
  O6 O 0.74482 0.82376 0.59292 1.00000
  O7 O 0.82376 0.74482 0.09292 1.00000
  O8 O 0.25518 0.17624 0.40708 1.00000
  O9 O 0.79142 0.53669 0.44534 1.00000
  O10 O 0.46331 0.20858 0.05466 1.00000
  O11 O 0.20858 0.46331 0.55466 1.00000
  O12 O 0.53669 0.79142 0.94534 1.00000
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