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Cd4PtO6

Alexandria ALEX

Alex-ID: agm006106295 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
Cd4PtO6
Alex-ID
agm006106295
Elements
3
Sites
22
Space group
Cc (#9)
Crystal system
monoclinic
Volume
341.43
ų
Cell a
5.7558
Å
Cell b
5.8765
Å
Cell c
12.1531
Å
α angle
73.61
°
β angle
76.30
°
γ angle
60.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4PtO6
Cd
8.00 · 36.4%
Pt
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.1675
eV/atom
Formation energy
-1.1245
eV/atom
Corrected total energy
-103.8010
eV
Raw total energy
-95.3735
eV

Electronic Structure

Indirect band gap
0.2866
eV
Direct band gap
0.5397
eV
DOS at Fermi level
0.4048
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_429_spg9

Decomposition

Cd2Pt3O8 Cd6PtO8

Computed at

2023-10-17 15:31:47

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: agm006106295).

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 agm006106295
data_agm006106295
_cell_length_a     5.75578
_cell_length_b     5.87648
_cell_length_c     12.15315
_cell_angle_alpha  73.60890
_cell_angle_beta   76.30216
_cell_angle_gamma  60.67715
_cell_volume       341.43290
_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 0.40377 0.94004 0.68206 1.00000
  Cd2 Cd 0.97413 0.44004 0.18206 1.00000
  Cd3 Cd 0.83478 0.27078 0.47697 1.00000
  Cd4 Cd 0.41746 0.77078 0.97697 1.00000
  Cd5 Cd 0.09803 0.66720 0.57861 1.00000
  Cd6 Cd 0.65616 0.16720 0.07861 1.00000
  Cd7 Cd 0.70105 0.21400 0.78263 1.00000
  Cd8 Cd 0.30232 0.71400 0.28263 1.00000
  Pt1 Pt 0.67798 0.89350 0.37409 1.00000
  Pt2 Pt 0.05443 0.39350 0.87409 1.00000
  O1 O 0.30605 0.53484 0.14620 1.00000
  O2 O 0.01290 0.03484 0.64620 1.00000
  O3 O 0.46954 0.67871 0.44409 1.00000
  O4 O 0.40766 0.17871 0.94409 1.00000
  O5 O 0.68006 0.96552 0.52526 1.00000
  O6 O 0.82915 0.46552 0.02526 1.00000
  O7 O 0.00717 0.06911 0.91670 1.00000
  O8 O 0.00702 0.56911 0.41670 1.00000
  O9 O 0.90280 0.10393 0.30613 1.00000
  O10 O 0.68714 0.60393 0.80613 1.00000
  O11 O 0.29179 0.34857 0.72146 1.00000
  O12 O 0.63819 0.84857 0.22146 1.00000
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