Zn(MoO2)2

Alexandria ALEX

Alex-ID: agm005255537 · Space group: Pbcm (#57)

Alexandria Database API

Basic Information

Formula

Zn(MoO2)2

Alex-ID

agm005255537

Elements

Sites

Space group

Pbcm (#57)

Crystal system

orthorhombic

Volume

340.15

Å³

Cell a

3.1628

Cell b

10.2998

Cell c

10.4416

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Zn(MoO2)2

4.00 · 14.3%

8.00 · 28.6%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.1390

eV/atom

Formation energy

-1.7608

eV/atom

Corrected total energy

-220.3947

Raw total energy

-180.9100

Electronic Structure

Indirect band gap

1.4394

Direct band gap

1.4394

DOS at Fermi level

-0.0002

Total magnetisation

24.0000

μB

Additional Information

Prototype ID

AB2C4_13_spg57

Decomposition

MoO2 Mo ZnO

Computed at

2023-05-12 01:20:47.377192

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: agm005255537).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005255537
data_agm005255537
_cell_length_a     3.16283
_cell_length_b     10.29983
_cell_length_c     10.44164
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       340.15303
_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 0.05142 0.35444 0.75000 1.00000
  Zn2 Zn 0.05142 0.14556 0.25000 1.00000
  Zn3 Zn 0.94858 0.85444 0.75000 1.00000
  Zn4 Zn 0.94858 0.64556 0.25000 1.00000
  Mo1 Mo 0.70243 0.11814 0.92692 1.00000
  Mo2 Mo 0.70243 0.38186 0.42692 1.00000
  Mo3 Mo 0.29757 0.88186 0.42692 1.00000
  Mo4 Mo 0.70243 0.38186 0.07308 1.00000
  Mo5 Mo 0.29757 0.88186 0.07308 1.00000
  Mo6 Mo 0.70243 0.11814 0.57308 1.00000
  Mo7 Mo 0.29757 0.61814 0.57308 1.00000
  Mo8 Mo 0.29757 0.61814 0.92692 1.00000
  O1 O 0.20209 0.98165 0.61183 1.00000
  O2 O 0.79791 0.01835 0.38817 1.00000
  O3 O 0.19764 0.25000 0.50000 1.00000
  O4 O 0.79791 0.48165 0.61183 1.00000
  O5 O 0.79791 0.48165 0.88817 1.00000
  O6 O 0.57822 0.27442 0.25000 1.00000
  O7 O 0.20209 0.51835 0.38817 1.00000
  O8 O 0.42178 0.77442 0.25000 1.00000
  O9 O 0.19764 0.25000 0.00000 1.00000
  O10 O 0.80236 0.75000 0.50000 1.00000
  O11 O 0.20209 0.98165 0.88817 1.00000
  O12 O 0.42178 0.72558 0.75000 1.00000
  O13 O 0.57822 0.22558 0.75000 1.00000
  O14 O 0.80236 0.75000 0.00000 1.00000
  O15 O 0.20209 0.51835 0.11183 1.00000
  O16 O 0.79791 0.01835 0.11183 1.00000

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