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MgW4O9

Alexandria ALEX

Alex-ID: agm005232763 · Space group: P4/m (#83)

Alexandria Database API

Basic Information

Formula
MgW4O9
Alex-ID
agm005232763
Elements
3
Sites
28
Space group
P4/m (#83)
Crystal system
tetragonal
Volume
369.45
ų
Cell a
9.7274
Å
Cell b
9.7274
Å
Cell c
3.9044
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgW4O9
Mg
2.00 · 7.1%
W
8.00 · 28.6%
O
18.00 · 64.3%

Energy & Stability

Energy above hull
0.4216
eV/atom
Formation energy
-1.7744
eV/atom
Corrected total energy
-245.7447
eV
Raw total energy
-198.2955
eV

Electronic Structure

Indirect band gap
1.0443
eV
Direct band gap
1.3775
eV
DOS at Fermi level
-0.0104
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

AB4C9_22_spg85

Decomposition

Mg3WO6 WO2 W

Computed at

2023-05-12 05:04:04.276855

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: agm005232763).

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 agm005232763
data_agm005232763
_cell_length_a     9.72743
_cell_length_b     9.72743
_cell_length_c     3.90442
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       369.44795
_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 0.00000 0.50000 0.00339 1.00000
  Mg2 Mg 0.50000 0.00000 0.99661 1.00000
  W1 W 0.28098 0.58564 0.50232 1.00000
  W2 W 0.58564 0.71902 0.49768 1.00000
  W3 W 0.08564 0.21902 0.50232 1.00000
  W4 W 0.78098 0.08564 0.49768 1.00000
  W5 W 0.71902 0.41436 0.50232 1.00000
  W6 W 0.91436 0.78098 0.50232 1.00000
  W7 W 0.21902 0.91436 0.49768 1.00000
  W8 W 0.41436 0.28098 0.49768 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.00000 0.00000 0.50000 1.00000
  O3 O 0.43735 0.21867 0.99795 1.00000
  O4 O 0.28133 0.93735 0.99795 1.00000
  O5 O 0.71867 0.06265 0.99795 1.00000
  O6 O 0.56265 0.78133 0.99795 1.00000
  O7 O 0.06265 0.28133 0.00205 1.00000
  O8 O 0.21867 0.56265 0.00205 1.00000
  O9 O 0.78133 0.43735 0.00205 1.00000
  O10 O 0.93735 0.71867 0.00205 1.00000
  O11 O 0.76774 0.62235 0.50159 1.00000
  O12 O 0.87765 0.26774 0.50159 1.00000
  O13 O 0.12235 0.73226 0.50159 1.00000
  O14 O 0.23226 0.37765 0.50159 1.00000
  O15 O 0.26774 0.12235 0.49841 1.00000
  O16 O 0.62235 0.23226 0.49841 1.00000
  O17 O 0.37765 0.76774 0.49841 1.00000
  O18 O 0.73226 0.87765 0.49841 1.00000
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