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MgW2O7

Alexandria ALEX

Alex-ID: agm005272853 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
MgW2O7
Alex-ID
agm005272853
Elements
3
Sites
20
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
314.78
ų
Cell a
6.2933
Å
Cell b
6.2364
Å
Cell c
8.6818
Å
α angle
67.49
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgW2O7
Mg
2.00 · 10.0%
W
4.00 · 20.0%
O
14.00 · 70.0%

Energy & Stability

Energy above hull
0.2187
eV/atom
Formation energy
-2.1828
eV/atom
Corrected total energy
-168.0720
eV
Raw total energy
-140.8359
eV

Electronic Structure

Indirect band gap
3.5627
eV
Direct band gap
3.6170
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0590
μB

Additional Information

Prototype ID

AB2C7_495_spg4

Decomposition

MgWO4 WO3

Computed at

2023-05-08 15:25:46.440705

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: agm005272853).

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 agm005272853
data_agm005272853
_cell_length_a     6.29333
_cell_length_b     6.23643
_cell_length_c     8.68177
_cell_angle_alpha  67.49082
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       314.78304
_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 0.88439 0.10576 0.36548 1.00000
  Mg2 Mg 0.38439 0.89424 0.63452 1.00000
  W1 W 0.85979 0.89601 0.79392 1.00000
  W2 W 0.35979 0.10399 0.20608 1.00000
  W3 W 0.26230 0.36140 0.75745 1.00000
  W4 W 0.76230 0.63860 0.24255 1.00000
  O1 O 0.63941 0.50164 0.43695 1.00000
  O2 O 0.13941 0.49836 0.56305 1.00000
  O3 O 0.22666 0.02942 0.41097 1.00000
  O4 O 0.72666 0.97058 0.58903 1.00000
  O5 O 0.97362 0.43542 0.25180 1.00000
  O6 O 0.47362 0.56458 0.74820 1.00000
  O7 O 0.59294 0.25831 0.22365 1.00000
  O8 O 0.09294 0.74169 0.77635 1.00000
  O9 O 0.90423 0.88867 0.24892 1.00000
  O10 O 0.40423 0.11133 0.75108 1.00000
  O11 O 0.71660 0.72575 0.98684 1.00000
  O12 O 0.21660 0.27425 0.01316 1.00000
  O13 O 0.96513 0.15063 0.81554 1.00000
  O14 O 0.46513 0.84937 0.18446 1.00000
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