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Zn(CuO2)2

Alexandria ALEX

Alex-ID: agm005279377 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Zn(CuO2)2
Alex-ID
agm005279377
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
300.15
ų
Cell a
5.0774
Å
Cell b
5.8173
Å
Cell c
10.1620
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(CuO2)2
Zn
4.00 · 14.3%
Cu
8.00 · 28.6%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.1800
eV/atom
Formation energy
-0.9355
eV/atom
Corrected total energy
-143.9170
eV
Raw total energy
-132.6804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
18.1718
Total magnetisation
12.4428
μB

Additional Information

Prototype ID

AB2C4_51_spg1

Decomposition

Zn(Cu3O4)2 CuO5 ZnO

Computed at

2023-05-11 23:22:40.369236

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: agm005279377).

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 agm005279377
data_agm005279377
_cell_length_a     5.07737
_cell_length_b     5.81731
_cell_length_c     10.16203
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       300.15204
_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 0.65505 0.50000 0.50000 1.00000
  Zn2 Zn 0.34495 0.00000 0.00000 1.00000
  Zn3 Zn 0.98321 0.50000 0.00000 1.00000
  Zn4 Zn 0.01679 0.00000 0.50000 1.00000
  Cu1 Cu 0.98562 0.00000 0.23285 1.00000
  Cu2 Cu 0.98562 0.00000 0.76715 1.00000
  Cu3 Cu 0.01438 0.50000 0.26715 1.00000
  Cu4 Cu 0.01438 0.50000 0.73285 1.00000
  Cu5 Cu 0.50000 0.25000 0.25000 1.00000
  Cu6 Cu 0.50000 0.75000 0.75000 1.00000
  Cu7 Cu 0.50000 0.75000 0.25000 1.00000
  Cu8 Cu 0.50000 0.25000 0.75000 1.00000
  O1 O 0.63775 0.00000 0.14657 1.00000
  O2 O 0.63775 0.00000 0.85343 1.00000
  O3 O 0.36225 0.50000 0.35343 1.00000
  O4 O 0.36225 0.50000 0.64657 1.00000
  O5 O 0.30013 0.00000 0.34659 1.00000
  O6 O 0.30013 0.00000 0.65341 1.00000
  O7 O 0.69987 0.50000 0.15341 1.00000
  O8 O 0.69987 0.50000 0.84659 1.00000
  O9 O 0.83376 0.24875 0.36768 1.00000
  O10 O 0.83376 0.75125 0.63232 1.00000
  O11 O 0.16624 0.74875 0.13232 1.00000
  O12 O 0.16624 0.25125 0.86768 1.00000
  O13 O 0.16624 0.25125 0.13232 1.00000
  O14 O 0.16624 0.74875 0.86768 1.00000
  O15 O 0.83376 0.75125 0.36768 1.00000
  O16 O 0.83376 0.24875 0.63232 1.00000
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