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Mg(WO2)2

Alexandria ALEX

Alex-ID: agm005260193 · Space group: C2/m (#12)

Basic Information

Formula
Mg(WO2)2
Alex-ID
agm005260193
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
189.53
ų
Cell a
8.0969
Å
Cell b
8.0969
Å
Cell c
9.8547
Å
α angle
49.94
°
β angle
49.94
°
γ angle
22.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(WO2)2
Mg
2.00 · 14.3%
W
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.4514
eV/atom
Formation energy
-1.7424
eV/atom
Corrected total energy
-119.0616
eV
Raw total energy
-96.0393
eV

Electronic Structure

Indirect band gap
0.4914
eV
Direct band gap
0.7779
eV
DOS at Fermi level
-0.0334
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB2C4_490_spg12

Decomposition

Mg3WO6 WO2 W

Computed at

2023-05-06 19:43:38.863434

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: agm005260193).

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 agm005260193
data_agm005260193
_cell_length_a     8.09692
_cell_length_b     8.09692
_cell_length_c     9.85465
_cell_angle_alpha  49.94188
_cell_angle_beta   49.94188
_cell_angle_gamma  22.89007
_cell_volume       189.53480
_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
  Mg1 Mg 0.31101 0.31101 0.69728 1.00000
  Mg2 Mg 0.68899 0.68899 0.30272 1.00000
  W1 W 0.63470 0.63470 0.05821 1.00000
  W2 W 0.14103 0.14103 0.68564 1.00000
  W3 W 0.85897 0.85897 0.31436 1.00000
  W4 W 0.36530 0.36530 0.94179 1.00000
  O1 O 0.86426 0.86426 0.08498 1.00000
  O2 O 0.45930 0.45930 0.27853 1.00000
  O3 O 0.54070 0.54070 0.72147 1.00000
  O4 O 0.13574 0.13574 0.91502 1.00000
  O5 O 0.17291 0.17291 0.17539 1.00000
  O6 O 0.77288 0.77288 0.60204 1.00000
  O7 O 0.82709 0.82709 0.82461 1.00000
  O8 O 0.22712 0.22712 0.39796 1.00000
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