Mg2W9O13

Alexandria ALEX

Alex-ID: agm005286223 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Mg2W9O13

Alex-ID

agm005286223

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

319.71

Å³

Cell a

3.2134

Cell b

5.4964

Cell c

19.0069

α angle

95.97

β angle

89.14

γ angle

106.73

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mg2W9O13

2.00 · 8.3%

9.00 · 37.5%

13.00 · 54.2%

Energy & Stability

Energy above hull

0.8229

eV/atom

Formation energy

-1.0979

eV/atom

Corrected total energy

-210.5737

Raw total energy

-162.2850

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0265

DOS at Fermi level

1.3823

Total magnetisation

19.9739

μB

Additional Information

Prototype ID

A2B9C13_4_spg2

Decomposition

Mg3WO6 WO2 W

Computed at

2023-05-09 22:36:56.270001

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: agm005286223).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005286223
data_agm005286223
_cell_length_a     3.21339
_cell_length_b     5.49637
_cell_length_c     19.00691
_cell_angle_alpha  95.97098
_cell_angle_beta   89.14190
_cell_angle_gamma  106.72603
_cell_volume       319.71282
_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 0.21299 0.47026 0.23458 1.00000
  Mg2 Mg 0.78701 0.52974 0.76542 1.00000
  W1 W 0.00000 0.00000 0.50000 1.00000
  W2 W 0.63404 0.28051 0.04951 1.00000
  W3 W 0.36596 0.71949 0.95049 1.00000
  W4 W 0.69889 0.48232 0.39796 1.00000
  W5 W 0.30111 0.51768 0.60204 1.00000
  W6 W 0.87031 0.76574 0.11557 1.00000
  W7 W 0.12969 0.23426 0.88443 1.00000
  W8 W 0.95059 0.96637 0.31321 1.00000
  W9 W 0.04941 0.03363 0.68679 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.82577 0.69765 0.22173 1.00000
  O3 O 0.17423 0.30235 0.77827 1.00000
  O4 O 0.21683 0.45907 0.11881 1.00000
  O5 O 0.78317 0.54093 0.88119 1.00000
  O6 O 0.49386 0.01747 0.12476 1.00000
  O7 O 0.50614 0.98253 0.87524 1.00000
  O8 O 0.58435 0.23271 0.29223 1.00000
  O9 O 0.41565 0.76729 0.70777 1.00000
  O10 O 0.30940 0.68881 0.34003 1.00000
  O11 O 0.69060 0.31119 0.65997 1.00000
  O12 O 0.06888 0.21817 0.41427 1.00000
  O13 O 0.93112 0.78183 0.58573 1.00000

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