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Rb2Cd2MoO6

Alexandria ALEX

Alex-ID: agm004580942 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb2Cd2MoO6
Alex-ID
agm004580942
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.37
ų
Cell a
5.7474
Å
Cell b
5.7474
Å
Cell c
6.8882
Å
α angle
99.34
°
β angle
99.34
°
γ angle
118.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Cd2MoO6
Rb
2.00 · 18.2%
Cd
2.00 · 18.2%
Mo
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2005
eV/atom
Formation energy
-1.7312
eV/atom
Corrected total energy
-63.4058
eV
Raw total energy
-55.6611
eV

Electronic Structure

Indirect band gap
1.4160
eV
Direct band gap
1.4792
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

CdO Rb2MoO4

Computed at

2022-06-24 18:38:13.178122

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: agm004580942).

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 agm004580942
data_agm004580942
_cell_length_a     5.74742
_cell_length_b     5.74742
_cell_length_c     6.88819
_cell_angle_alpha  99.34366
_cell_angle_beta   99.34366
_cell_angle_gamma  118.13808
_cell_volume       190.37269
_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
  Rb1 Rb 0.82533 0.17467 0.00000 1.00000
  Rb2 Rb 0.17467 0.82533 0.00000 1.00000
  Cd1 Cd 0.33640 0.66360 0.50000 1.00000
  Cd2 Cd 0.66360 0.33640 0.50000 1.00000
  Mo1 Mo 0.00000 0.00000 0.50000 1.00000
  O1 O 0.77949 0.77949 0.66715 1.00000
  O2 O 0.05430 0.34001 0.67216 1.00000
  O3 O 0.22051 0.22051 0.33285 1.00000
  O4 O 0.34001 0.05430 0.67216 1.00000
  O5 O 0.94570 0.65999 0.32784 1.00000
  O6 O 0.65999 0.94570 0.32784 1.00000
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