Sr6Mg(W2O9)2

Alexandria ALEX

Alex-ID: agm005271897 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula

Sr6Mg(W2O9)2

Alex-ID

agm005271897

Elements

Sites

Space group

R-3 (#148)

Crystal system

trigonal

Volume

436.23

Å³

Cell a

7.6353

Cell b

7.6353

Cell c

7.6353

α angle

83.13

β angle

83.13

γ angle

83.13

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr6Mg(W2O9)2

6.00 · 20.7%

1.00 · 3.4%

4.00 · 13.8%

18.00 · 62.1%

Energy & Stability

Energy above hull

0.1712

eV/atom

Formation energy

-2.6798

eV/atom

Corrected total energy

-230.5054

Raw total energy

-200.4602

Electronic Structure

Indirect band gap

1.7966

Direct band gap

1.8603

DOS at Fermi level

0.0000

Total magnetisation

2.0000

μB

Additional Information

Prototype ID

AB4C6D18_22_spg155

Decomposition

SrWO4 Sr7W4O19 Sr2MgWO6 W

Computed at

2023-05-12 13:27:34.288886

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: agm005271897).

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 agm005271897
data_agm005271897
_cell_length_a     7.63528
_cell_length_b     7.63528
_cell_length_c     7.63528
_cell_angle_alpha  83.12672
_cell_angle_beta   83.12672
_cell_angle_gamma  83.12672
_cell_volume       436.22993
_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
  Sr1 Sr 0.90574 0.23805 0.56386 1.00000
  Sr2 Sr 0.43614 0.09426 0.76195 1.00000
  Sr3 Sr 0.76195 0.43614 0.09426 1.00000
  Sr4 Sr 0.23805 0.56386 0.90574 1.00000
  Sr5 Sr 0.56386 0.90574 0.23805 1.00000
  Sr6 Sr 0.09426 0.76195 0.43614 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  W1 W 0.82526 0.82526 0.82526 1.00000
  W2 W 0.36589 0.36589 0.36589 1.00000
  W3 W 0.17474 0.17474 0.17474 1.00000
  W4 W 0.63411 0.63411 0.63411 1.00000
  O1 O 0.97028 0.04700 0.27686 1.00000
  O2 O 0.72314 0.02972 0.95300 1.00000
  O3 O 0.90745 0.61131 0.68651 1.00000
  O4 O 0.60299 0.28419 0.37041 1.00000
  O5 O 0.31349 0.09255 0.38869 1.00000
  O6 O 0.38869 0.31349 0.09255 1.00000
  O7 O 0.62959 0.39701 0.71581 1.00000
  O8 O 0.71581 0.62959 0.39701 1.00000
  O9 O 0.95300 0.72314 0.02972 1.00000
  O10 O 0.04700 0.27686 0.97028 1.00000
  O11 O 0.28419 0.37041 0.60299 1.00000
  O12 O 0.68651 0.90745 0.61131 1.00000
  O13 O 0.37041 0.60299 0.28419 1.00000
  O14 O 0.61131 0.68651 0.90745 1.00000
  O15 O 0.39701 0.71581 0.62959 1.00000
  O16 O 0.09255 0.38869 0.31349 1.00000
  O17 O 0.27686 0.97028 0.04700 1.00000
  O18 O 0.02972 0.95300 0.72314 1.00000

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