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Cd2Mo3O8

Alexandria ALEX

Alex-ID: agm005288335 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Cd2Mo3O8
Alex-ID
agm005288335
Elements
3
Sites
26
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
367.67
ų
Cell a
6.4223
Å
Cell b
6.4223
Å
Cell c
10.2931
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Mo3O8
Cd
4.00 · 15.4%
Mo
6.00 · 23.1%
O
16.00 · 61.5%

Energy & Stability

Energy above hull
0.0400
eV/atom
Formation energy
-1.8777
eV/atom
Corrected total energy
-196.8334
eV
Raw total energy
-164.4108
eV

Electronic Structure

Indirect band gap
1.5667
eV
Direct band gap
1.5975
eV
DOS at Fermi level
0.0000
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

A2B3C8_645_spg186

Decomposition

MoO2 CdO

Computed at

2023-05-10 19:45:46.725614

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: agm005288335).

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 agm005288335
data_agm005288335
_cell_length_a     6.42230
_cell_length_b     6.42230
_cell_length_c     10.29305
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       367.66767
_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 0.66667 0.33333 0.96325 1.00000
  Cd2 Cd 0.33333 0.66667 0.46325 1.00000
  Cd3 Cd 0.66667 0.33333 0.35242 1.00000
  Cd4 Cd 0.33333 0.66667 0.85242 1.00000
  Mo1 Mo 0.83653 0.67306 0.64119 1.00000
  Mo2 Mo 0.83653 0.16347 0.64119 1.00000
  Mo3 Mo 0.16347 0.32694 0.14119 1.00000
  Mo4 Mo 0.32694 0.16347 0.64119 1.00000
  Mo5 Mo 0.16347 0.83653 0.14119 1.00000
  Mo6 Mo 0.67306 0.83653 0.14119 1.00000
  O1 O 0.52327 0.04654 0.52949 1.00000
  O2 O 0.52327 0.47673 0.52949 1.00000
  O3 O 0.47673 0.95346 0.02949 1.00000
  O4 O 0.95346 0.47673 0.52949 1.00000
  O5 O 0.47673 0.52327 0.02949 1.00000
  O6 O 0.04654 0.52327 0.02949 1.00000
  O7 O 0.15971 0.31942 0.73184 1.00000
  O8 O 0.15971 0.84029 0.73184 1.00000
  O9 O 0.84029 0.68058 0.23184 1.00000
  O10 O 0.68058 0.84029 0.73184 1.00000
  O11 O 0.84029 0.15971 0.23184 1.00000
  O12 O 0.31942 0.15971 0.23184 1.00000
  O13 O 0.00000 0.00000 0.03772 1.00000
  O14 O 0.00000 0.00000 0.53772 1.00000
  O15 O 0.66667 0.33333 0.74769 1.00000
  O16 O 0.33333 0.66667 0.24769 1.00000
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