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ZnCuO2

Alexandria ALEX

Alex-ID: agm005276445 · Space group: P2_1/m (#11)

Basic Information

Formula
ZnCuO2
Alex-ID
agm005276445
Elements
3
Sites
16
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
207.31
ų
Cell a
2.9763
Å
Cell b
8.0394
Å
Cell c
8.6978
Å
α angle
84.96
°
β angle
90.40
°
γ angle
90.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCuO2
Zn
4.00 · 25.0%
Cu
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1969
eV/atom
Formation energy
-1.1506
eV/atom
Corrected total energy
-79.8274
eV
Raw total energy
-74.2090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0422
eV
DOS at Fermi level
3.9598
Total magnetisation
1.6708
μB

Additional Information

Prototype ID

ABC2_8740_spg11

Decomposition

CuO ZnO

Computed at

2023-05-07 11:12:22.720834

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: agm005276445).

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 agm005276445
data_agm005276445
_cell_length_a     2.97635
_cell_length_b     8.03940
_cell_length_c     8.69783
_cell_angle_alpha  84.96295
_cell_angle_beta   90.39747
_cell_angle_gamma  90.26857
_cell_volume       207.31195
_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
  Zn1 Zn 0.74877 0.62628 0.22591 1.00000
  Zn2 Zn 0.25123 0.37372 0.77409 1.00000
  Zn3 Zn 0.25128 0.28235 0.38741 1.00000
  Zn4 Zn 0.74872 0.71765 0.61259 1.00000
  Cu1 Cu 0.25246 0.82940 0.92815 1.00000
  Cu2 Cu 0.24629 0.94900 0.34365 1.00000
  Cu3 Cu 0.75371 0.05100 0.65635 1.00000
  Cu4 Cu 0.74754 0.17060 0.07185 1.00000
  O1 O 0.24492 0.19690 0.94226 1.00000
  O2 O 0.25323 0.88151 0.70585 1.00000
  O3 O 0.74677 0.11849 0.29415 1.00000
  O4 O 0.75508 0.80310 0.05774 1.00000
  O5 O 0.75236 0.52119 0.74000 1.00000
  O6 O 0.74563 0.79619 0.39623 1.00000
  O7 O 0.24764 0.47881 0.26000 1.00000
  O8 O 0.25437 0.20381 0.60377 1.00000
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