Cd(MoO3)3

Alexandria ALEX

Alex-ID: agm005995036 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Cd(MoO3)3

Alex-ID

agm005995036

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

552.59

Å³

Cell a

7.8363

Cell b

8.6822

Cell c

10.0067

α angle

72.48

β angle

66.95

γ angle

63.17

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cd(MoO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.1330

eV/atom

Formation energy

-1.8640

eV/atom

Corrected total energy

-204.5462

Raw total energy

-170.7189

Electronic Structure

Indirect band gap

1.5657

Direct band gap

1.5748

DOS at Fermi level

0.0000

Total magnetisation

4.0000

μB

Additional Information

Prototype ID

AB3C9_332_spg15

Decomposition

CdMoO4 MoO3 MoO2

Computed at

2023-08-11 12:38:14.665778

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: agm005995036).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005995036
data_agm005995036
_cell_length_a     7.83632
_cell_length_b     8.68224
_cell_length_c     10.00672
_cell_angle_alpha  72.47595
_cell_angle_beta   66.94887
_cell_angle_gamma  63.17391
_cell_volume       552.59237
_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 0.00418 0.50393 0.99348 1.00000
  Cd2 Cd 0.49841 0.00393 0.49348 1.00000
  Mo1 Mo 0.79501 0.54955 0.66729 1.00000
  Mo2 Mo 0.98815 0.04955 0.16729 1.00000
  Mo3 Mo 0.02740 0.94728 0.80885 1.00000
  Mo4 Mo 0.21646 0.44728 0.30885 1.00000
  Mo5 Mo 0.52737 0.24647 0.74973 1.00000
  Mo6 Mo 0.47642 0.74647 0.24973 1.00000
  O1 O 0.36174 0.21893 0.32463 1.00000
  O2 O 0.09470 0.71893 0.82463 1.00000
  O3 O 0.30647 0.29664 0.90270 1.00000
  O4 O 0.49419 0.79664 0.40270 1.00000
  O5 O 0.18119 0.04543 0.66044 1.00000
  O6 O 0.11294 0.54543 0.16044 1.00000
  O7 O 0.69304 0.69036 0.09535 1.00000
  O8 O 0.52125 0.19036 0.59535 1.00000
  O9 O 0.81658 0.97780 0.31820 1.00000
  O10 O 0.88742 0.47780 0.81820 1.00000
  O11 O 0.64827 0.77485 0.65906 1.00000
  O12 O 0.91782 0.27485 0.15906 1.00000
  O13 O 0.36897 0.56701 0.31341 1.00000
  O14 O 0.75062 0.06701 0.81341 1.00000
  O15 O 0.63743 0.43194 0.68904 1.00000
  O16 O 0.24159 0.93194 0.18904 1.00000
  O17 O 0.99434 0.00730 0.99567 1.00000
  O18 O 0.00269 0.50730 0.49567 1.00000

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