AlSn(WO4)2

Alexandria ALEX

Alex-ID: agm005267535 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula

AlSn(WO4)2

Alex-ID

agm005267535

Elements

Sites

Space group

P2/c (#13)

Crystal system

monoclinic

Volume

273.24

Å³

Cell a

5.6719

Cell b

5.1805

Cell c

10.5474

α angle

61.84

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

AlSn(WO4)2

2.00 · 8.3%

4.00 · 16.7%

16.00 · 66.7%

Energy & Stability

Energy above hull

0.1070

eV/atom

Formation energy

-2.2745

eV/atom

Corrected total energy

-201.2295

Raw total energy

-172.5889

Electronic Structure

Indirect band gap

0.4327

Direct band gap

0.4327

DOS at Fermi level

-0.0731

Total magnetisation

6.0000

μB

Additional Information

Prototype ID

ABC2D8_36_spg13

Decomposition

AlSnWO6 WO2

Computed at

2023-05-10 02:15:11.400101

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: agm005267535).

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 agm005267535
data_agm005267535
_cell_length_a     5.67191
_cell_length_b     5.18051
_cell_length_c     10.54736
_cell_angle_alpha  61.84281
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       273.24097
_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
  Al1 Al 0.33735 0.00000 0.25000 1.00000
  Al2 Al 0.66265 0.00000 0.75000 1.00000
  Sn1 Sn 0.63346 0.50000 0.25000 1.00000
  Sn2 Sn 0.36654 0.50000 0.75000 1.00000
  W1 W 0.84903 0.24438 0.00108 1.00000
  W2 W 0.84903 0.75562 0.49892 1.00000
  W3 W 0.15097 0.75562 0.99892 1.00000
  W4 W 0.15097 0.24438 0.50108 1.00000
  O1 O 0.60988 0.73604 0.36690 1.00000
  O2 O 0.60988 0.26396 0.13310 1.00000
  O3 O 0.39012 0.26396 0.63310 1.00000
  O4 O 0.39012 0.73604 0.86690 1.00000
  O5 O 0.11904 0.20914 0.88014 1.00000
  O6 O 0.11904 0.79086 0.61986 1.00000
  O7 O 0.88096 0.79086 0.11986 1.00000
  O8 O 0.88096 0.20914 0.38014 1.00000
  O9 O 0.36763 0.20131 0.35941 1.00000
  O10 O 0.36763 0.79869 0.14059 1.00000
  O11 O 0.63237 0.79869 0.64059 1.00000
  O12 O 0.63237 0.20131 0.85941 1.00000
  O13 O 0.12319 0.70172 0.38480 1.00000
  O14 O 0.87681 0.29828 0.61520 1.00000
  O15 O 0.12319 0.29828 0.11520 1.00000
  O16 O 0.87681 0.70172 0.88480 1.00000

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