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Zn2Mo3O8

Alexandria ALEX

Alex-ID: agm005278338 · Space group: C2/m (#12)

Basic Information

Formula
Zn2Mo3O8
Alex-ID
agm005278338
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
165.70
ų
Cell a
6.0610
Å
Cell b
6.0610
Å
Cell c
5.4509
Å
α angle
71.93
°
β angle
71.93
°
γ angle
62.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Mo3O8
Zn
2.00 · 15.4%
Mo
3.00 · 23.1%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1060
eV/atom
Formation energy
-1.9399
eV/atom
Corrected total energy
-99.9342
eV
Raw total energy
-83.7229
eV

Electronic Structure

Indirect band gap
0.9458
eV
Direct band gap
1.1833
eV
DOS at Fermi level
-0.0052
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

A2B3C8_99_spg12

Decomposition

MoO2 ZnO

Computed at

2023-05-06 14:19:15.266725

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: agm005278338).

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 agm005278338
data_agm005278338
_cell_length_a     6.06101
_cell_length_b     6.06101
_cell_length_c     5.45086
_cell_angle_alpha  71.92605
_cell_angle_beta   71.92605
_cell_angle_gamma  62.63676
_cell_volume       165.69555
_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 0.32427 0.32427 0.62758 1.00000
  Zn2 Zn 0.67573 0.67573 0.37242 1.00000
  Mo1 Mo 0.00000 0.00000 0.50000 1.00000
  Mo2 Mo 0.74010 0.25990 0.00000 1.00000
  Mo3 Mo 0.25990 0.74010 0.00000 1.00000
  O1 O 0.61358 0.61358 0.76650 1.00000
  O2 O 0.38642 0.38642 0.23350 1.00000
  O3 O 0.11550 0.11550 0.75822 1.00000
  O4 O 0.88450 0.88450 0.24178 1.00000
  O5 O 0.13357 0.65566 0.74877 1.00000
  O6 O 0.65566 0.13357 0.74877 1.00000
  O7 O 0.34434 0.86643 0.25123 1.00000
  O8 O 0.86643 0.34434 0.25123 1.00000
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