Navigation

HEAS Data Platform · Materials Science Database

Mg2InWO6

Alexandria ALEX

Alex-ID: agm004952136 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Mg2InWO6
Alex-ID
agm004952136
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
116.75
ų
Cell a
5.3047
Å
Cell b
5.3562
Å
Cell c
5.6823
Å
α angle
61.95
°
β angle
62.00
°
γ angle
59.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2InWO6
Mg
2.00 · 20.0%
In
1.00 · 10.0%
W
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0269
eV/atom
Formation energy
-2.4653
eV/atom
Corrected total energy
-73.3140
eV
Raw total energy
-64.7493
eV

Electronic Structure

Indirect band gap
2.3786
eV
Direct band gap
2.5247
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Mg3WO6 In2O3 W WO2

Computed at

2022-07-30 15:06:49.519534

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: agm004952136).

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 agm004952136
data_agm004952136
_cell_length_a     5.30466
_cell_length_b     5.35617
_cell_length_c     5.68233
_cell_angle_alpha  61.94604
_cell_angle_beta   62.00151
_cell_angle_gamma  59.26170
_cell_volume       116.74596
_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 0.51820 0.52716 0.42750 1.00000
  Mg2 Mg 0.02423 0.02549 0.93964 1.00000
  In1 In 0.80437 0.81675 0.57277 1.00000
  W1 W 0.31361 0.32042 0.04606 1.00000
  O1 O 0.59951 0.21990 0.24936 1.00000
  O2 O 0.22476 0.93183 0.24290 1.00000
  O3 O 0.94286 0.57816 0.24769 1.00000
  O4 O 0.40534 0.70942 0.76018 1.00000
  O5 O 0.70322 0.12698 0.77124 1.00000
  O6 O 0.12550 0.40550 0.75785 1.00000
Get direct link