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MgW2O5

Alexandria ALEX

Alex-ID: agm005285948 · Space group: P-1 (#2)

Basic Information

Formula
MgW2O5
Alex-ID
agm005285948
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
207.61
ų
Cell a
3.1849
Å
Cell b
5.3049
Å
Cell c
12.3549
Å
α angle
84.12
°
β angle
88.90
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgW2O5
Mg
2.00 · 12.5%
W
4.00 · 25.0%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.2519
eV/atom
Formation energy
-2.0523
eV/atom
Corrected total energy
-137.4209
eV
Raw total energy
-112.9940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1084
eV
DOS at Fermi level
0.8031
Total magnetisation
6.8609
μB

Additional Information

Prototype ID

AB2C5_262_spg1

Decomposition

Mg3WO6 WO2 W

Computed at

2023-05-07 10:01:44.786007

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: agm005285948).

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 agm005285948
data_agm005285948
_cell_length_a     3.18493
_cell_length_b     5.30490
_cell_length_c     12.35487
_cell_angle_alpha  84.12489
_cell_angle_beta   88.89591
_cell_angle_gamma  90.04551
_cell_volume       207.60889
_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 0.23832 0.11971 0.22329 1.00000
  Mg2 Mg 0.76589 0.88414 0.77727 1.00000
  W1 W 0.74376 0.62070 0.10399 1.00000
  W2 W 0.26001 0.38316 0.89649 1.00000
  W3 W 0.24712 0.41780 0.61119 1.00000
  W4 W 0.75640 0.58610 0.38930 1.00000
  O1 O 0.26429 0.61775 0.75461 1.00000
  O2 O 0.73950 0.38608 0.24587 1.00000
  O3 O 0.24769 0.35508 0.06410 1.00000
  O4 O 0.75604 0.64903 0.93644 1.00000
  O5 O 0.26046 0.34763 0.44979 1.00000
  O6 O 0.74308 0.65629 0.55068 1.00000
  O7 O 0.23144 0.81446 0.33547 1.00000
  O8 O 0.77209 0.18943 0.66504 1.00000
  O9 O 0.26259 0.06437 0.85526 1.00000
  O10 O 0.74126 0.93941 0.14528 1.00000
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