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Cd6MoO8

Alexandria ALEX

Alex-ID: agm071617367 · Space group: P-1 (#2)

Basic Information

Formula
Cd6MoO8
Alex-ID
agm071617367
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
219.27
ų
Cell a
5.9937
Å
Cell b
6.1964
Å
Cell c
6.6960
Å
α angle
90.49
°
β angle
89.84
°
γ angle
118.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd6MoO8
Cd
6.00 · 40.0%
Mo
1.00 · 6.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0545
eV/atom
Formation energy
-1.4712
eV/atom
Corrected total energy
-78.1065
eV
Raw total energy
-68.9572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0648
eV
DOS at Fermi level
1.8093
Total magnetisation
1.9677
μB

Additional Information

Prototype ID

AB6C8_572_spg2

Decomposition

MoO2 CdO

Computed at

2024-10-07 00:59:22.147836

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: agm071617367).

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 agm071617367
data_agm071617367
_cell_length_a     5.99368
_cell_length_b     6.19641
_cell_length_c     6.69595
_cell_angle_alpha  90.49232
_cell_angle_beta   89.83716
_cell_angle_gamma  118.14640
_cell_volume       219.26694
_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 0.70908 0.45522 0.86326 1.00000
  Cd2 Cd 0.48443 0.91003 0.72474 1.00000
  Cd3 Cd 0.89736 0.70215 0.43311 1.00000
  Cd4 Cd 0.29092 0.54478 0.13674 1.00000
  Cd5 Cd 0.51557 0.08997 0.27526 1.00000
  Cd6 Cd 0.10264 0.29785 0.56689 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  O1 O 0.82078 0.84308 0.72005 1.00000
  O2 O 0.17922 0.15692 0.27995 1.00000
  O3 O 0.72452 0.69413 0.14086 1.00000
  O4 O 0.72307 0.29049 0.55730 1.00000
  O5 O 0.21118 0.81941 0.97201 1.00000
  O6 O 0.27548 0.30587 0.85914 1.00000
  O7 O 0.27693 0.70951 0.44270 1.00000
  O8 O 0.78882 0.18059 0.02799 1.00000
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