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HEAS Data Platform · Materials Science Database

Mg2BiWO6

Alexandria ALEX

Alex-ID: agm005506956 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Mg2BiWO6
Alex-ID
agm005506956
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
125.02
ų
Cell a
5.4811
Å
Cell b
5.4112
Å
Cell c
5.7939
Å
α angle
62.21
°
β angle
62.35
°
γ angle
59.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2BiWO6
Mg
2.00 · 20.0%
Bi
1.00 · 10.0%
W
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0671
eV/atom
Formation energy
-2.3589
eV/atom
Corrected total energy
-73.3616
eV
Raw total energy
-64.7968
eV

Electronic Structure

Indirect band gap
2.1354
eV
Direct band gap
2.2726
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Bi2WO6 Mg3WO6 Bi

Computed at

2023-03-20 12:47:43.928087

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: agm005506956).

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 agm005506956
data_agm005506956
_cell_length_a     5.48107
_cell_length_b     5.41123
_cell_length_c     5.79390
_cell_angle_alpha  62.20876
_cell_angle_beta   62.34997
_cell_angle_gamma  59.49828
_cell_volume       125.01827
_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 0.78963 0.78601 0.63923 1.00000
  Mg2 Mg 0.29366 0.28260 0.11534 1.00000
  Bi1 Bi 0.50005 0.51357 0.47152 1.00000
  W1 W 0.99685 0.99148 0.02120 1.00000
  O1 O 0.94722 0.14510 0.30699 1.00000
  O2 O 0.08719 0.70358 0.82546 1.00000
  O3 O 0.38806 0.04994 0.83999 1.00000
  O4 O 0.74259 0.36012 0.83143 1.00000
  O5 O 0.16137 0.59316 0.29790 1.00000
  O6 O 0.60166 0.92941 0.30280 1.00000
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