Navigation

HEAS Data Platform · Materials Science Database

CuNi4O5

Alexandria ALEX

Alex-ID: agm005279972 · Space group: C2/m (#12)

Basic Information

Formula
CuNi4O5
Alex-ID
agm005279972
Elements
3
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
189.75
ų
Cell a
12.3878
Å
Cell b
12.3878
Å
Cell c
5.1574
Å
α angle
84.88
°
β angle
84.88
°
γ angle
13.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuNi4O5
Cu
2.00 · 10.0%
Ni
8.00 · 40.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0620
eV/atom
Formation energy
-0.8228
eV/atom
Corrected total energy
-120.6280
eV
Raw total energy
-96.2931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
3.3433
Total magnetisation
14.0383
μB

Additional Information

Prototype ID

AB4C5_88_spg12

Decomposition

NiO CuO

Computed at

2023-05-08 10:40:20.877903

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: agm005279972).

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 agm005279972
data_agm005279972
_cell_length_a     12.38782
_cell_length_b     12.38782
_cell_length_c     5.15742
_cell_angle_alpha  84.88019
_cell_angle_beta   84.88019
_cell_angle_gamma  13.92909
_cell_volume       189.74670
_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
  Cu1 Cu 0.10009 0.10009 0.30313 1.00000
  Cu2 Cu 0.89991 0.89991 0.69687 1.00000
  Ni1 Ni 0.79923 0.79923 0.39680 1.00000
  Ni2 Ni 0.30037 0.30037 0.89518 1.00000
  Ni3 Ni 0.39962 0.39962 0.19846 1.00000
  Ni4 Ni 0.50000 0.50000 0.50000 1.00000
  Ni5 Ni 0.00000 0.00000 0.00000 1.00000
  Ni6 Ni 0.69963 0.69963 0.10482 1.00000
  Ni7 Ni 0.60038 0.60038 0.80154 1.00000
  Ni8 Ni 0.20077 0.20077 0.60320 1.00000
  O1 O 0.25006 0.25006 0.24614 1.00000
  O2 O 0.34760 0.34760 0.53639 1.00000
  O3 O 0.85171 0.85171 0.03902 1.00000
  O4 O 0.94921 0.94921 0.35780 1.00000
  O5 O 0.74994 0.74994 0.75386 1.00000
  O6 O 0.65240 0.65240 0.46361 1.00000
  O7 O 0.54643 0.54643 0.14091 1.00000
  O8 O 0.45357 0.45357 0.85909 1.00000
  O9 O 0.14829 0.14829 0.96098 1.00000
  O10 O 0.05079 0.05079 0.64220 1.00000
Get direct link