Navigation

HEAS Data Platform · Materials Science Database

Mg2SbWO6

Alexandria ALEX

Alex-ID: agm005506953 · Space group: P1 (#1)

Basic Information

Formula
Mg2SbWO6
Alex-ID
agm005506953
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
136.20
ų
Cell a
5.6666
Å
Cell b
5.6750
Å
Cell c
5.4379
Å
α angle
120.80
°
β angle
69.94
°
γ angle
112.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2SbWO6
Mg
2.00 · 20.0%
Sb
1.00 · 10.0%
W
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1457
eV/atom
Formation energy
-2.3047
eV/atom
Corrected total energy
-73.0609
eV
Raw total energy
-64.4961
eV

Electronic Structure

Indirect band gap
2.2506
eV
Direct band gap
2.5131
eV
DOS at Fermi level
0.0000
Total magnetisation
0.9999
μB

Additional Information

Prototype ID

ABC2D6_2082_spg1

Decomposition

MgWO4 Mg(SbO2)2 Mg3WO6 Sb

Computed at

2023-03-20 14:55:09.777671

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: agm005506953).

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 agm005506953
data_agm005506953
_cell_length_a     5.66664
_cell_length_b     5.67502
_cell_length_c     5.43787
_cell_angle_alpha  120.79634
_cell_angle_beta   69.93799
_cell_angle_gamma  112.72466
_cell_volume       136.20485
_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 0.10489 0.97783 0.52766 1.00000
  Mg2 Mg 0.69997 0.94565 0.25296 1.00000
  Sb1 Sb 0.27236 0.65160 0.85560 1.00000
  W1 W 0.64799 0.26248 0.93628 1.00000
  O1 O 0.93218 0.65874 0.16200 1.00000
  O2 O 0.39820 0.04957 0.20047 1.00000
  O3 O 0.85167 0.02697 0.90004 1.00000
  O4 O 0.89690 0.26130 0.57778 1.00000
  O5 O 0.39227 0.95704 0.67171 1.00000
  O6 O 0.46715 0.54081 0.06975 1.00000
Get direct link