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Al2InMoO6

Alexandria ALEX

Alex-ID: agm065083586 · Space group: C2/c (#15)

Basic Information

Formula
Al2InMoO6
Alex-ID
agm065083586
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
240.86
ų
Cell a
6.7081
Å
Cell b
6.7081
Å
Cell c
5.4440
Å
α angle
82.67
°
β angle
97.33
°
γ angle
92.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2InMoO6
Al
4.00 · 20.0%
In
2.00 · 10.0%
Mo
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-2.6786
eV/atom
Corrected total energy
-155.2544
eV
Raw total energy
-139.7650
eV

Electronic Structure

Indirect band gap
1.7559
eV
Direct band gap
2.2163
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D6_262_spg15

Decomposition

In2O3 Al2O3 Mo MoO2

Computed at

2025-03-02 19:51:44

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: agm065083586).

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 agm065083586
data_agm065083586
_cell_length_a     6.70805
_cell_length_b     6.70805
_cell_length_c     5.44398
_cell_angle_alpha  82.66769
_cell_angle_beta   97.33231
_cell_angle_gamma  92.68792
_cell_volume       240.86155
_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 0.60469 0.22189 0.80077 1.00000
  Al2 Al 0.22189 0.60469 0.69923 1.00000
  Al3 Al 0.39531 0.77811 0.19923 1.00000
  Al4 Al 0.77811 0.39531 0.30077 1.00000
  In1 In 0.09707 0.09707 0.75000 1.00000
  In2 In 0.90293 0.90293 0.25000 1.00000
  Mo1 Mo 0.71920 0.71920 0.75000 1.00000
  Mo2 Mo 0.28080 0.28080 0.25000 1.00000
  O1 O 0.78701 0.02400 0.86403 1.00000
  O2 O 0.02400 0.78701 0.63597 1.00000
  O3 O 0.21299 0.97600 0.13597 1.00000
  O4 O 0.97600 0.21299 0.36403 1.00000
  O5 O 0.38361 0.14673 0.62163 1.00000
  O6 O 0.14673 0.38361 0.87837 1.00000
  O7 O 0.61639 0.85327 0.37837 1.00000
  O8 O 0.85327 0.61639 0.12163 1.00000
  O9 O 0.57534 0.29009 0.10394 1.00000
  O10 O 0.29009 0.57534 0.39606 1.00000
  O11 O 0.42466 0.70991 0.89606 1.00000
  O12 O 0.70991 0.42466 0.60394 1.00000
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