AlW3O8

Alexandria ALEX

Alex-ID: agm005221059 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

AlW3O8

Alex-ID

agm005221059

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

274.15

Å³

Cell a

5.2524

Cell b

5.6094

Cell c

9.3064

α angle

90.11

β angle

90.36

γ angle

90.88

Composition

Element Composition (atomic fraction)

Composition Info

Formula

AlW3O8

2.00 · 8.3%

6.00 · 25.0%

16.00 · 66.7%

Energy & Stability

Energy above hull

0.0732

eV/atom

Formation energy

-2.2848

eV/atom

Corrected total energy

-219.3758

Raw total energy

-182.0331

Electronic Structure

Indirect band gap

1.4601

Direct band gap

1.6269

DOS at Fermi level

0.0000

Total magnetisation

10.0000

μB

Additional Information

Prototype ID

AB3C8_53_spg13

Decomposition

WO2 WO3 Al2O3

Computed at

2023-05-10 02:14:30.469624

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: agm005221059).

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 agm005221059
data_agm005221059
_cell_length_a     5.25238
_cell_length_b     5.60938
_cell_length_c     9.30639
_cell_angle_alpha  90.11411
_cell_angle_beta   90.35761
_cell_angle_gamma  90.88366
_cell_volume       274.15191
_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 0.25110 0.33552 0.75152 1.00000
  Al2 Al 0.74890 0.66448 0.24848 1.00000
  W1 W 0.75878 0.63727 0.74904 1.00000
  W2 W 0.24122 0.36273 0.25096 1.00000
  W3 W 0.24411 0.84503 0.50195 1.00000
  W4 W 0.25636 0.83786 0.99502 1.00000
  W5 W 0.75589 0.15497 0.49805 1.00000
  W6 W 0.74364 0.16214 0.00498 1.00000
  O1 O 0.41231 0.60372 0.85768 1.00000
  O2 O 0.08179 0.59699 0.63855 1.00000
  O3 O 0.58769 0.39628 0.14232 1.00000
  O4 O 0.91821 0.40301 0.36145 1.00000
  O5 O 0.40471 0.12327 0.38405 1.00000
  O6 O 0.10405 0.12913 0.11645 1.00000
  O7 O 0.59529 0.87673 0.61595 1.00000
  O8 O 0.89595 0.87087 0.88355 1.00000
  O9 O 0.93351 0.37141 0.85780 1.00000
  O10 O 0.57194 0.37985 0.64143 1.00000
  O11 O 0.06649 0.62859 0.14220 1.00000
  O12 O 0.42806 0.62015 0.35857 1.00000
  O13 O 0.40279 0.12095 0.88280 1.00000
  O14 O 0.59721 0.87905 0.11720 1.00000
  O15 O 0.09902 0.11529 0.62063 1.00000
  O16 O 0.90098 0.88471 0.37937 1.00000

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