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Zn2Cu9O13

Alexandria ALEX

Alex-ID: agm005229609 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Zn2Cu9O13
Alex-ID
agm005229609
Elements
3
Sites
24
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
233.77
ų
Cell a
5.1434
Å
Cell b
5.1434
Å
Cell c
16.3295
Å
α angle
82.06
°
β angle
82.06
°
γ angle
33.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Cu9O13
Zn
2.00 · 8.3%
Cu
9.00 · 37.5%
O
13.00 · 54.2%

Energy & Stability

Energy above hull
0.1252
eV/atom
Formation energy
-0.9121
eV/atom
Corrected total energy
-126.3430
eV
Raw total energy
-117.2132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.3087
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B9C13_0_spg12

Decomposition

Zn(Cu3O4)2 CuO5 ZnO

Computed at

2023-05-09 21:56:06.459930

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: agm005229609).

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 agm005229609
data_agm005229609
_cell_length_a     5.14339
_cell_length_b     5.14339
_cell_length_c     16.32947
_cell_angle_alpha  82.06161
_cell_angle_beta   82.06161
_cell_angle_gamma  33.15174
_cell_volume       233.77020
_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 0.77955 0.77955 0.22570 1.00000
  Zn2 Zn 0.22045 0.22045 0.77430 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.35104 0.35104 0.04122 1.00000
  Cu3 Cu 0.64896 0.64896 0.95878 1.00000
  Cu4 Cu 0.24657 0.24657 0.41781 1.00000
  Cu5 Cu 0.75343 0.75343 0.58219 1.00000
  Cu6 Cu 0.06140 0.06140 0.12250 1.00000
  Cu7 Cu 0.93860 0.93860 0.87750 1.00000
  Cu8 Cu 0.00264 0.00264 0.33118 1.00000
  Cu9 Cu 0.99736 0.99736 0.66882 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.13803 0.13803 0.22608 1.00000
  O3 O 0.86197 0.86197 0.77392 1.00000
  O4 O 0.69551 0.69551 0.07012 1.00000
  O5 O 0.30449 0.30449 0.92988 1.00000
  O6 O 0.41292 0.41292 0.14580 1.00000
  O7 O 0.58708 0.58708 0.85420 1.00000
  O8 O 0.36693 0.36693 0.31534 1.00000
  O9 O 0.63307 0.63307 0.68466 1.00000
  O10 O 0.60091 0.60091 0.38734 1.00000
  O11 O 0.39909 0.39909 0.61266 1.00000
  O12 O 0.86440 0.86440 0.47192 1.00000
  O13 O 0.13560 0.13560 0.52808 1.00000
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