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Mn(WO3)2

Alexandria ALEX

Alex-ID: agm097438009 · Space group: Cm (#8)

Basic Information

Formula
Mn(WO3)2
Alex-ID
agm097438009
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
117.06
ų
Cell a
3.2177
Å
Cell b
4.7877
Å
Cell c
7.8113
Å
α angle
96.09
°
β angle
78.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(WO3)2
Mn
1.00 · 11.1%
W
2.00 · 22.2%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
-2.0795
eV/atom
Corrected total energy
-83.5405
eV
Raw total energy
-68.9439
eV

Electronic Structure

Indirect band gap
2.1885
eV
Direct band gap
2.4534
eV
DOS at Fermi level
0.0000
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

AB2C6_863_spg12

Decomposition

MnWO4 WO2

Computed at

2025-04-08 14:17:57

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: agm097438009).

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 agm097438009
data_agm097438009
_cell_length_a     3.21765
_cell_length_b     4.78769
_cell_length_c     7.81132
_cell_angle_alpha  96.09251
_cell_angle_beta   78.10759
_cell_angle_gamma  90.00071
_cell_volume       117.05677
_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
  Mn1 Mn 0.59711 0.27168 0.16673 1.00000
  W1 W 0.28122 0.37074 0.79846 1.00000
  W2 W 0.94465 0.81224 0.47206 1.00000
  O1 O 0.18742 0.15374 0.98617 1.00000
  O2 O 0.37828 0.65203 0.60464 1.00000
  O3 O 0.03116 0.50925 0.29885 1.00000
  O4 O 0.73185 0.58149 0.89713 1.00000
  O5 O 0.49807 0.99190 0.36531 1.00000
  O6 O 0.85024 0.15693 0.66065 1.00000
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