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InAgMoO5

Alexandria ALEX

Alex-ID: agm005065239 · Space group: C2/c (#15)

Basic Information

Formula
InAgMoO5
Alex-ID
agm005065239
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
267.85
ų
Cell a
6.2165
Å
Cell b
6.2165
Å
Cell c
7.7210
Å
α angle
106.13
°
β angle
106.13
°
γ angle
97.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InAgMoO5
In
2.00 · 12.5%
Ag
2.00 · 12.5%
Mo
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0809
eV/atom
Formation energy
-1.6445
eV/atom
Corrected total energy
-108.7983
eV
Raw total energy
-94.7134
eV

Electronic Structure

Indirect band gap
1.8380
eV
Direct band gap
1.9056
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_35_spg9

Decomposition

Ag2O InAgO2 In2(MoO4)3

Computed at

2022-07-13 02:55:43.667616

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: agm005065239).

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 agm005065239
data_agm005065239
_cell_length_a     6.21651
_cell_length_b     6.21651
_cell_length_c     7.72104
_cell_angle_alpha  106.13368
_cell_angle_beta   106.13368
_cell_angle_gamma  97.85172
_cell_volume       267.84585
_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
  In1 In 0.00000 0.00000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.30810 0.69190 0.25000 1.00000
  Ag2 Ag 0.69190 0.30810 0.75000 1.00000
  Mo1 Mo 0.64704 0.35296 0.25000 1.00000
  Mo2 Mo 0.35296 0.64704 0.75000 1.00000
  O1 O 0.07058 0.92942 0.25000 1.00000
  O2 O 0.92942 0.07058 0.75000 1.00000
  O3 O 0.79969 0.27611 0.08400 1.00000
  O4 O 0.20031 0.72389 0.91600 1.00000
  O5 O 0.72389 0.20031 0.41600 1.00000
  O6 O 0.27611 0.79969 0.58400 1.00000
  O7 O 0.72787 0.65899 0.37604 1.00000
  O8 O 0.27213 0.34101 0.62396 1.00000
  O9 O 0.34101 0.27213 0.12396 1.00000
  O10 O 0.65899 0.72787 0.87604 1.00000
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