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AlMoO3

Alexandria ALEX

Alex-ID: agm005220033 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
AlMoO3
Alex-ID
agm005220033
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
222.80
ų
Cell a
5.1988
Å
Cell b
5.2239
Å
Cell c
8.2039
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlMoO3
Al
4.00 · 20.0%
Mo
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1708
eV/atom
Formation energy
-2.5170
eV/atom
Corrected total energy
-168.1459
eV
Raw total energy
-145.5944
eV

Electronic Structure

Indirect band gap
1.3770
eV
Direct band gap
1.8059
eV
DOS at Fermi level
-0.0001
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

ABC3_6881_spg62

Decomposition

MoO2 Al2O3 Mo

Computed at

2023-05-08 08:22:58.478880

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: agm005220033).

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
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005220033
data_agm005220033
_cell_length_a     5.19881
_cell_length_b     5.22390
_cell_length_c     8.20389
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       222.80195
_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 0.99754 0.52709 0.25000 1.00000
  Al2 Al 0.50246 0.02709 0.75000 1.00000
  Al3 Al 0.49754 0.97291 0.25000 1.00000
  Al4 Al 0.00246 0.47291 0.75000 1.00000
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
  Mo2 Mo 0.00000 0.00000 0.50000 1.00000
  Mo3 Mo 0.00000 0.00000 0.00000 1.00000
  Mo4 Mo 0.50000 0.50000 0.00000 1.00000
  O1 O 0.64789 0.85351 0.58888 1.00000
  O2 O 0.85211 0.35351 0.41112 1.00000
  O3 O 0.14789 0.64649 0.91112 1.00000
  O4 O 0.35211 0.14649 0.08888 1.00000
  O5 O 0.35211 0.14649 0.41112 1.00000
  O6 O 0.14789 0.64649 0.58888 1.00000
  O7 O 0.85211 0.35351 0.08888 1.00000
  O8 O 0.64789 0.85351 0.91112 1.00000
  O9 O 0.65806 0.35464 0.75000 1.00000
  O10 O 0.84194 0.85464 0.25000 1.00000
  O11 O 0.15806 0.14536 0.75000 1.00000
  O12 O 0.34194 0.64536 0.25000 1.00000
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