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NaZn2(MoO5)2

Alexandria ALEX

Alex-ID: agm005233327 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
NaZn2(MoO5)2
Alex-ID
agm005233327
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
213.50
ų
Cell a
5.6065
Å
Cell b
5.6065
Å
Cell c
7.8914
Å
α angle
70.68
°
β angle
70.68
°
γ angle
70.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaZn2(MoO5)2
Na
1.00 · 6.7%
Zn
2.00 · 13.3%
Mo
2.00 · 13.3%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.2457
eV/atom
Formation energy
-1.6311
eV/atom
Corrected total energy
-99.5857
eV
Raw total energy
-85.5008
eV

Electronic Structure

Indirect band gap
0.0631
eV
Direct band gap
0.0993
eV
DOS at Fermi level
3.3048
Total magnetisation
3.0251
μB

Additional Information

Prototype ID

AB2C2D10_68_spg12

Decomposition

Na2Mo2O7 ZnMoO4 NaO4 ZnO

Computed at

2023-05-06 23:22:00.138309

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: agm005233327).

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 agm005233327
data_agm005233327
_cell_length_a     5.60655
_cell_length_b     5.60655
_cell_length_c     7.89140
_cell_angle_alpha  70.68458
_cell_angle_beta   70.68458
_cell_angle_gamma  70.23242
_cell_volume       213.49988
_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
  Na1 Na 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Mo1 Mo 0.07183 0.07183 0.72554 1.00000
  Mo2 Mo 0.92817 0.92817 0.27446 1.00000
  O1 O 0.22838 0.22838 0.50733 1.00000
  O2 O 0.77162 0.77162 0.49267 1.00000
  O3 O 0.72387 0.17759 0.74490 1.00000
  O4 O 0.17759 0.72387 0.74490 1.00000
  O5 O 0.27613 0.82241 0.25510 1.00000
  O6 O 0.82241 0.27613 0.25510 1.00000
  O7 O 0.16333 0.16333 0.89912 1.00000
  O8 O 0.83667 0.83667 0.10088 1.00000
  O9 O 0.62876 0.62876 0.94565 1.00000
  O10 O 0.37124 0.37124 0.05435 1.00000
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