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Cd2Ag2MoO6

Alexandria ALEX

Alex-ID: agm004580913 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cd2Ag2MoO6
Alex-ID
agm004580913
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
161.99
ų
Cell a
5.6519
Å
Cell b
5.6519
Å
Cell c
6.4783
Å
α angle
104.55
°
β angle
104.55
°
γ angle
116.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Ag2MoO6
Cd
2.00 · 18.2%
Ag
2.00 · 18.2%
Mo
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1700
eV/atom
Formation energy
-1.2006
eV/atom
Corrected total energy
-61.3371
eV
Raw total energy
-53.5924
eV

Electronic Structure

Indirect band gap
0.8048
eV
Direct band gap
0.9521
eV
DOS at Fermi level
-0.0523
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_442_spg12

Decomposition

Ag2O CdMoO4 CdO

Computed at

2022-06-24 16:25:00.411637

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: agm004580913).

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 agm004580913
data_agm004580913
_cell_length_a     5.65191
_cell_length_b     5.65191
_cell_length_c     6.47833
_cell_angle_alpha  104.54730
_cell_angle_beta   104.54730
_cell_angle_gamma  116.85538
_cell_volume       161.99245
_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
  Cd1 Cd 0.34097 0.65903 0.50000 1.00000
  Cd2 Cd 0.65903 0.34097 0.50000 1.00000
  Ag1 Ag 0.80336 0.19664 0.00000 1.00000
  Ag2 Ag 0.19664 0.80336 0.00000 1.00000
  Mo1 Mo 0.00000 0.00000 0.50000 1.00000
  O1 O 0.84012 0.84012 0.71045 1.00000
  O2 O 0.10026 0.38975 0.68761 1.00000
  O3 O 0.15988 0.15988 0.28955 1.00000
  O4 O 0.38975 0.10026 0.68761 1.00000
  O5 O 0.89974 0.61025 0.31239 1.00000
  O6 O 0.61025 0.89974 0.31239 1.00000
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