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Cd4Mo3WO16

Alexandria ALEX

Alex-ID: agm020908034 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Cd4Mo3WO16
Alex-ID
agm020908034
Elements
4
Sites
24
Space group
C2 (#5)
Crystal system
monoclinic
Volume
315.81
ų
Cell a
7.8747
Å
Cell b
7.8747
Å
Cell c
5.1633
Å
α angle
89.11
°
β angle
90.89
°
γ angle
80.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4Mo3WO16
Cd
4.00 · 16.7%
Mo
3.00 · 12.5%
W
1.00 · 4.2%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-1.9170
eV/atom
Corrected total energy
-174.4801
eV
Raw total energy
-148.2995
eV

Electronic Structure

Indirect band gap
2.5399
eV
Direct band gap
2.5929
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4D16_32_spg5

Decomposition

CdWO4 CdMoO4

Computed at

2024-12-05 17:01:16

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: agm020908034).

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 agm020908034
data_agm020908034
_cell_length_a     7.87471
_cell_length_b     7.87471
_cell_length_c     5.16331
_cell_angle_alpha  89.10706
_cell_angle_beta   90.89294
_cell_angle_gamma  80.62433
_cell_volume       315.81344
_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 0.40160 0.90699 0.00141 1.00000
  Cd2 Cd 0.90699 0.40160 0.99859 1.00000
  Cd3 Cd 0.59710 0.09774 0.49792 1.00000
  Cd4 Cd 0.09774 0.59710 0.50208 1.00000
  Mo1 Mo 0.58828 0.58828 0.50000 1.00000
  Mo2 Mo 0.08814 0.08814 0.50000 1.00000
  Mo3 Mo 0.91014 0.91014 0.00000 1.00000
  W1 W 0.41452 0.41452 0.00000 1.00000
  O1 O 0.56148 0.80410 0.36746 1.00000
  O2 O 0.06183 0.30436 0.36665 1.00000
  O3 O 0.30436 0.06183 0.63335 1.00000
  O4 O 0.80410 0.56148 0.63254 1.00000
  O5 O 0.43820 0.19415 0.13402 1.00000
  O6 O 0.93589 0.69443 0.13588 1.00000
  O7 O 0.69443 0.93589 0.86412 1.00000
  O8 O 0.19415 0.43820 0.86598 1.00000
  O9 O 0.85024 0.05170 0.29858 1.00000
  O10 O 0.35038 0.55263 0.30335 1.00000
  O11 O 0.55263 0.35038 0.69665 1.00000
  O12 O 0.05170 0.85024 0.70142 1.00000
  O13 O 0.14835 0.94660 0.20100 1.00000
  O14 O 0.64867 0.44859 0.19548 1.00000
  O15 O 0.44859 0.64867 0.80452 1.00000
  O16 O 0.94660 0.14835 0.79900 1.00000
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