AlSb(WO4)2

Alexandria ALEX

Alex-ID: agm005287022 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula

AlSb(WO4)2

Alex-ID

agm005287022

Elements

Sites

Space group

P2/c (#13)

Crystal system

monoclinic

Volume

273.07

Å³

Cell a

5.6285

Cell b

5.1977

Cell c

10.6894

α angle

60.84

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

AlSb(WO4)2

2.00 · 8.3%

4.00 · 16.7%

16.00 · 66.7%

Energy & Stability

Energy above hull

0.0755

eV/atom

Formation energy

-2.2466

eV/atom

Corrected total energy

-200.7972

Raw total energy

-172.1565

Electronic Structure

Indirect band gap

1.5797

Direct band gap

1.8320

DOS at Fermi level

0.0000

Total magnetisation

8.0000

μB

Additional Information

Prototype ID

ABC2D8_36_spg13

Decomposition

Sb2WO6 WO3 Al2O3 WO2

Computed at

2023-05-10 02:05:30.395339

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: agm005287022).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005287022
data_agm005287022
_cell_length_a     5.62848
_cell_length_b     5.19767
_cell_length_c     10.68938
_cell_angle_alpha  60.83556
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       273.07249
_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 0.33499 0.50000 0.75000 1.00000
  Al2 Al 0.66501 0.50000 0.25000 1.00000
  Sb1 Sb 0.63968 0.00000 0.75000 1.00000
  Sb2 Sb 0.36032 0.00000 0.25000 1.00000
  W1 W 0.84210 0.24510 0.99847 1.00000
  W2 W 0.84210 0.75490 0.50153 1.00000
  W3 W 0.15790 0.75490 0.00153 1.00000
  W4 W 0.15790 0.24510 0.49847 1.00000
  O1 O 0.60112 0.77562 0.64072 1.00000
  O2 O 0.60112 0.22438 0.85928 1.00000
  O3 O 0.39888 0.22438 0.35928 1.00000
  O4 O 0.39888 0.77562 0.14072 1.00000
  O5 O 0.11900 0.28814 0.11934 1.00000
  O6 O 0.11900 0.71186 0.38066 1.00000
  O7 O 0.88100 0.71186 0.88066 1.00000
  O8 O 0.88100 0.28814 0.61934 1.00000
  O9 O 0.38007 0.29181 0.63983 1.00000
  O10 O 0.38007 0.70819 0.86017 1.00000
  O11 O 0.61993 0.70819 0.36017 1.00000
  O12 O 0.61993 0.29181 0.13983 1.00000
  O13 O 0.11790 0.78415 0.62042 1.00000
  O14 O 0.88210 0.21585 0.37958 1.00000
  O15 O 0.11790 0.21585 0.87958 1.00000
  O16 O 0.88210 0.78415 0.12042 1.00000

Get direct link