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Cd2PPt6

Alexandria ALEX

Alex-ID: agm005751576 · Space group: C2/m (#12)

Basic Information

Formula
Cd2PPt6
Alex-ID
agm005751576
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
153.86
ų
Cell a
5.6388
Å
Cell b
5.6283
Å
Cell c
5.8256
Å
α angle
76.25
°
β angle
90.00
°
γ angle
120.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2PPt6
Cd
2.00 · 22.2%
P
1.00 · 11.1%
Pt
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
-0.2910
eV/atom
Corrected total energy
-46.4045
eV
Raw total energy
-46.4045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8587
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_724_spg12

Decomposition

CdPPt5 CdPt

Computed at

2023-07-09 05:10:15.711458

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: agm005751576).

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 agm005751576
data_agm005751576
_cell_length_a     5.63880
_cell_length_b     5.62828
_cell_length_c     5.82559
_cell_angle_alpha  76.25142
_cell_angle_beta   90.00000
_cell_angle_gamma  120.06183
_cell_volume       153.86399
_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 0.64032 0.28063 0.16410 1.00000
  Cd2 Cd 0.35968 0.71937 0.83590 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.87614 0.26444 0.70749 1.00000
  Pt2 Pt 0.87775 0.75550 0.70927 1.00000
  Pt3 Pt 0.38830 0.26444 0.70749 1.00000
  Pt4 Pt 0.12386 0.73556 0.29251 1.00000
  Pt5 Pt 0.12225 0.24450 0.29073 1.00000
  Pt6 Pt 0.61170 0.73556 0.29251 1.00000
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