Navigation

HEAS Data Platform · Materials Science Database

CdPPt3

Alexandria ALEX

Alex-ID: agm005805970 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CdPPt3
Alex-ID
agm005805970
Elements
3
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
347.58
ų
Cell a
6.0342
Å
Cell b
6.5805
Å
Cell c
9.1063
Å
α angle
73.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdPPt3
Cd
4.00 · 20.0%
P
4.00 · 20.0%
Pt
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0400
eV/atom
Formation energy
-0.3359
eV/atom
Corrected total energy
-105.1081
eV
Raw total energy
-105.1081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0510
eV
DOS at Fermi level
6.2670
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7353_spg166

Decomposition

CdPPt3

Computed at

2023-07-05 11:30:00.747824

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: agm005805970).

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 agm005805970
data_agm005805970
_cell_length_a     6.03422
_cell_length_b     6.58052
_cell_length_c     9.10634
_cell_angle_alpha  73.99296
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00000
_cell_volume       347.57756
_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 0.25001 0.98977 0.66727 1.00000
  Cd2 Cd 0.25001 0.51023 0.83273 1.00000
  Cd3 Cd 0.74999 0.48977 0.16727 1.00000
  Cd4 Cd 0.74999 0.01023 0.33273 1.00000
  P1 P 0.75000 0.11196 0.89079 1.00000
  P2 P 0.25000 0.61196 0.39079 1.00000
  P3 P 0.75000 0.38804 0.60921 1.00000
  P4 P 0.25000 0.88804 0.10921 1.00000
  Pt1 Pt 0.98956 0.68920 0.55415 1.00000
  Pt2 Pt 0.01044 0.18920 0.05415 1.00000
  Pt3 Pt 0.25000 0.49850 0.16703 1.00000
  Pt4 Pt 0.51044 0.81080 0.94585 1.00000
  Pt5 Pt 0.75000 0.99850 0.66703 1.00000
  Pt6 Pt 0.01044 0.31080 0.44585 1.00000
  Pt7 Pt 0.51044 0.68920 0.55415 1.00000
  Pt8 Pt 0.25000 0.00150 0.33297 1.00000
  Pt9 Pt 0.48956 0.18920 0.05415 1.00000
  Pt10 Pt 0.75000 0.50150 0.83297 1.00000
  Pt11 Pt 0.98956 0.81080 0.94585 1.00000
  Pt12 Pt 0.48956 0.31080 0.44585 1.00000
Get direct link