AlMo(WO4)2

Alexandria ALEX

Alex-ID: agm005254425 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula

AlMo(WO4)2

Alex-ID

agm005254425

Elements

Sites

Space group

P2/c (#13)

Crystal system

monoclinic

Volume

274.11

Å³

Cell a

5.6936

Cell b

5.2054

Cell c

10.4905

α angle

61.84

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

AlMo(WO4)2

2.00 · 8.3%

4.00 · 16.7%

16.00 · 66.7%

Energy & Stability

Energy above hull

0.0626

eV/atom

Formation energy

-2.3395

eV/atom

Corrected total energy

-216.4450

Raw total energy

-180.7423

Electronic Structure

Indirect band gap

1.4978

Direct band gap

1.6206

DOS at Fermi level

0.0000

Total magnetisation

10.0000

μB

Additional Information

Prototype ID

ABC2D8_36_spg13

Decomposition

MoWO4 WO3 Al2O3 WO2

Computed at

2023-05-10 02:04:32.828493

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: agm005254425).

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 agm005254425
data_agm005254425
_cell_length_a     5.69362
_cell_length_b     5.20542
_cell_length_c     10.49050
_cell_angle_alpha  61.83943
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       274.11091
_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 0.33514 0.00000 0.75000 1.00000
  Al2 Al 0.66486 0.00000 0.25000 1.00000
  Mo1 Mo 0.63765 0.50000 0.75000 1.00000
  Mo2 Mo 0.36235 0.50000 0.25000 1.00000
  W1 W 0.84054 0.74781 0.00103 1.00000
  W2 W 0.84054 0.25219 0.49897 1.00000
  W3 W 0.15946 0.25219 0.99897 1.00000
  W4 W 0.15946 0.74781 0.50103 1.00000
  O1 O 0.61252 0.25475 0.63180 1.00000
  O2 O 0.61252 0.74525 0.86820 1.00000
  O3 O 0.38748 0.74525 0.36820 1.00000
  O4 O 0.38748 0.25475 0.13180 1.00000
  O5 O 0.10883 0.80779 0.10987 1.00000
  O6 O 0.10883 0.19221 0.39013 1.00000
  O7 O 0.89117 0.19221 0.89013 1.00000
  O8 O 0.89117 0.80779 0.60987 1.00000
  O9 O 0.36628 0.80229 0.63959 1.00000
  O10 O 0.36628 0.19771 0.86041 1.00000
  O11 O 0.63372 0.19771 0.36041 1.00000
  O12 O 0.63372 0.80229 0.13959 1.00000
  O13 O 0.12135 0.30549 0.61648 1.00000
  O14 O 0.87865 0.69451 0.38352 1.00000
  O15 O 0.12135 0.69451 0.88352 1.00000
  O16 O 0.87865 0.30549 0.11648 1.00000

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