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ZrCu3(NiO3)2

Alexandria ALEX

Alex-ID: agm011619704 · Space group: C2/m (#12)

Basic Information

Formula
ZrCu3(NiO3)2
Alex-ID
agm011619704
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.40
ų
Cell a
5.3978
Å
Cell b
5.3978
Å
Cell c
6.0728
Å
α angle
81.43
°
β angle
81.43
°
γ angle
119.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCu3(NiO3)2
Zr
1.00 · 8.3%
Cu
3.00 · 25.0%
Ni
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0467
eV/atom
Formation energy
-1.5100
eV/atom
Corrected total energy
-80.4645
eV
Raw total energy
-71.9228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
6.4057
Total magnetisation
2.9453
μB

Additional Information

Prototype ID

AB2C3D6_207_spg12

Decomposition

CuO ZrO2 Ni NiO

Computed at

2024-10-01 14:03:41.850449

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: agm011619704).

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 agm011619704
data_agm011619704
_cell_length_a     5.39783
_cell_length_b     5.39783
_cell_length_c     6.07283
_cell_angle_alpha  81.43476
_cell_angle_beta   81.43476
_cell_angle_gamma  119.93035
_cell_volume       146.39763
_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
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.17490 0.82510 0.00000 1.00000
  Cu2 Cu 0.82510 0.17490 0.00000 1.00000
  Cu3 Cu 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.33323 0.66677 0.50000 1.00000
  Ni2 Ni 0.66677 0.33323 0.50000 1.00000
  O1 O 0.06335 0.72377 0.31367 1.00000
  O2 O 0.59916 0.59916 0.68620 1.00000
  O3 O 0.93665 0.27623 0.68633 1.00000
  O4 O 0.72377 0.06335 0.31367 1.00000
  O5 O 0.40084 0.40084 0.31380 1.00000
  O6 O 0.27623 0.93665 0.68633 1.00000
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