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CdPtSeO6

Alexandria ALEX

Alex-ID: agm064072087 · Space group: P-31c (#163)

Basic Information

Formula
CdPtSeO6
Alex-ID
agm064072087
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
221.85
ų
Cell a
5.1198
Å
Cell b
5.1198
Å
Cell c
9.7731
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdPtSeO6
Cd
2.00 · 11.1%
Pt
2.00 · 11.1%
Se
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0224
eV/atom
Formation energy
-1.1584
eV/atom
Corrected total energy
-101.3542
eV
Raw total energy
-92.9267
eV

Electronic Structure

Indirect band gap
0.9693
eV
Direct band gap
1.2531
eV
DOS at Fermi level
-0.0964
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_32_spg182

Decomposition

CdSeO4 PtO2

Computed at

2025-01-01 00:46:49

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: agm064072087).

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 agm064072087
data_agm064072087
_cell_length_a     5.11975
_cell_length_b     5.11975
_cell_length_c     9.77306
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       221.85002
_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 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.33333 0.66667 0.25000 1.00000
  Pt2 Pt 0.66667 0.33333 0.75000 1.00000
  Se1 Se 0.66667 0.33333 0.25000 1.00000
  Se2 Se 0.33333 0.66667 0.75000 1.00000
  O1 O 0.64478 0.62133 0.14246 1.00000
  O2 O 0.97655 0.35522 0.14246 1.00000
  O3 O 0.35522 0.97655 0.64246 1.00000
  O4 O 0.02345 0.64478 0.85754 1.00000
  O5 O 0.37867 0.35522 0.35754 1.00000
  O6 O 0.97655 0.62133 0.35754 1.00000
  O7 O 0.62133 0.97655 0.85754 1.00000
  O8 O 0.64478 0.02345 0.35754 1.00000
  O9 O 0.02345 0.37867 0.64246 1.00000
  O10 O 0.37867 0.02345 0.14246 1.00000
  O11 O 0.62133 0.64478 0.64246 1.00000
  O12 O 0.35522 0.37867 0.85754 1.00000
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