Navigation

HEAS Data Platform · Materials Science Database

ZnCu3(MoO3)4

Alexandria ALEX

Alex-ID: agm005232467 · Space group: Im-3 (#204)

Basic Information

Formula
ZnCu3(MoO3)4
Alex-ID
agm005232467
Elements
4
Sites
20
Space group
Im-3 (#204)
Crystal system
cubic
Volume
224.67
ų
Cell a
6.6332
Å
Cell b
6.6332
Å
Cell c
6.6332
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCu3(MoO3)4
Zn
1.00 · 5.0%
Cu
3.00 · 15.0%
Mo
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1474
eV/atom
Formation energy
-1.6048
eV/atom
Corrected total energy
-148.6765
eV
Raw total energy
-126.1250
eV

Electronic Structure

Indirect band gap
0.1468
eV
Direct band gap
0.1468
eV
DOS at Fermi level
4.0274
Total magnetisation
4.9160
μB

Additional Information

Prototype ID

AB3C4D12_4_spg204

Decomposition

ZnMoO4 CuO Cu MoO2

Computed at

2023-05-08 07:24:51.849052

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: agm005232467).

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 agm005232467
data_agm005232467
_cell_length_a     6.63322
_cell_length_b     6.63322
_cell_length_c     6.63322
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       224.67320
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  Cu3 Cu 0.50000 0.50000 0.00000 1.00000
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
  Mo2 Mo 0.50000 0.00000 0.00000 1.00000
  Mo3 Mo 0.00000 0.50000 0.00000 1.00000
  Mo4 Mo 0.00000 0.00000 0.50000 1.00000
  O1 O 0.82946 0.13466 0.30520 1.00000
  O2 O 0.17054 0.86534 0.69480 1.00000
  O3 O 0.82946 0.52427 0.69480 1.00000
  O4 O 0.69480 0.17054 0.86534 1.00000
  O5 O 0.13466 0.30520 0.82946 1.00000
  O6 O 0.47573 0.30520 0.17054 1.00000
  O7 O 0.30520 0.17054 0.47573 1.00000
  O8 O 0.86534 0.69480 0.17054 1.00000
  O9 O 0.17054 0.47573 0.30520 1.00000
  O10 O 0.30520 0.82946 0.13466 1.00000
  O11 O 0.52427 0.69480 0.82946 1.00000
  O12 O 0.69480 0.82946 0.52427 1.00000
Get direct link