Navigation

HEAS Data Platform · Materials Science Database

MgWO2

Alexandria ALEX

Alex-ID: agm005233756 · Space group: P-1 (#2)

Basic Information

Formula
MgWO2
Alex-ID
agm005233756
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
206.66
ų
Cell a
2.8739
Å
Cell b
8.5301
Å
Cell c
8.5980
Å
α angle
96.16
°
β angle
99.50
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgWO2
Mg
4.00 · 25.0%
W
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.8235
eV/atom
Formation energy
-1.4770
eV/atom
Corrected total energy
-121.4884
eV
Raw total energy
-98.4660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
0.6838
Total magnetisation
8.4998
μB

Additional Information

Prototype ID

ABC2_7404_spg2

Decomposition

Mg3WO6 W

Computed at

2023-05-07 09:18:44.222207

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: agm005233756).

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 agm005233756
data_agm005233756
_cell_length_a     2.87394
_cell_length_b     8.53013
_cell_length_c     8.59802
_cell_angle_alpha  96.15909
_cell_angle_beta   99.50305
_cell_angle_gamma  89.96253
_cell_volume       206.65683
_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 0.14716 0.09436 0.28837 1.00000
  Mg2 Mg 0.85284 0.90564 0.71163 1.00000
  Mg3 Mg 0.69038 0.74844 0.38301 1.00000
  Mg4 Mg 0.30962 0.25156 0.61699 1.00000
  W1 W 0.97771 0.17053 0.95955 1.00000
  W2 W 0.67849 0.42252 0.35560 1.00000
  W3 W 0.32151 0.57748 0.64440 1.00000
  W4 W 0.02229 0.82947 0.04045 1.00000
  O1 O 0.42931 0.75896 0.85263 1.00000
  O2 O 0.86488 0.41426 0.73105 1.00000
  O3 O 0.13512 0.58574 0.26895 1.00000
  O4 O 0.57069 0.24104 0.14737 1.00000
  O5 O 0.38276 0.09051 0.76782 1.00000
  O6 O 0.72654 0.19175 0.44902 1.00000
  O7 O 0.61724 0.90949 0.23218 1.00000
  O8 O 0.27346 0.80825 0.55098 1.00000
Get direct link