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Zn(MoO2)2

Alexandria ALEX

Alex-ID: agm005270841 · Space group: P-1 (#2)

Basic Information

Formula
Zn(MoO2)2
Alex-ID
agm005270841
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
188.69
ų
Cell a
3.2753
Å
Cell b
7.6627
Å
Cell c
7.9261
Å
α angle
78.71
°
β angle
79.34
°
γ angle
78.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(MoO2)2
Zn
2.00 · 14.3%
Mo
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0640
eV/atom
Formation energy
-1.8358
eV/atom
Corrected total energy
-111.2473
eV
Raw total energy
-91.5050
eV

Electronic Structure

Indirect band gap
0.8119
eV
Direct band gap
0.8754
eV
DOS at Fermi level
-0.0464
Total magnetisation
9.9965
μB

Additional Information

Prototype ID

AB2C4_1819_spg2

Decomposition

MoO2 Mo ZnO

Computed at

2023-05-06 19:53:32.229840

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: agm005270841).

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 agm005270841
data_agm005270841
_cell_length_a     3.27528
_cell_length_b     7.66270
_cell_length_c     7.92610
_cell_angle_alpha  78.70732
_cell_angle_beta   79.34024
_cell_angle_gamma  78.07613
_cell_volume       188.68755
_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 0.11205 0.91894 0.87702 1.00000
  Zn2 Zn 0.90314 0.10306 0.09001 1.00000
  Mo1 Mo 0.36402 0.82745 0.44799 1.00000
  Mo2 Mo 0.84097 0.50260 0.79338 1.00000
  Mo3 Mo 0.17214 0.51930 0.17354 1.00000
  Mo4 Mo 0.64924 0.19438 0.51895 1.00000
  O1 O 0.13887 0.33774 0.38621 1.00000
  O2 O 0.54626 0.65931 0.24730 1.00000
  O3 O 0.46698 0.36255 0.71963 1.00000
  O4 O 0.87440 0.68408 0.58068 1.00000
  O5 O 0.82675 0.00206 0.33900 1.00000
  O6 O 0.22462 0.64384 0.90279 1.00000
  O7 O 0.18662 0.01978 0.62793 1.00000
  O8 O 0.78849 0.37810 0.06415 1.00000
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