Navigation

HEAS Data Platform · Materials Science Database

Cd2Ga2PdPt2

Alexandria ALEX

Alex-ID: agm024654893 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Cd2Ga2PdPt2
Alex-ID
agm024654893
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
123.21
ų
Cell a
4.3810
Å
Cell b
4.3810
Å
Cell c
7.8268
Å
α angle
73.78
°
β angle
106.22
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Ga2PdPt2
Cd
2.00 · 28.6%
Ga
2.00 · 28.6%
Pd
1.00 · 14.3%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5227
eV/atom
Corrected total energy
-28.9336
eV
Raw total energy
-28.9336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0764
eV
DOS at Fermi level
2.3598
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_65_spg2

Decomposition

Cd2Ga2PdPt2

Computed at

2025-01-20 19:21:04

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: agm024654893).

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 agm024654893
data_agm024654893
_cell_length_a     4.38104
_cell_length_b     4.38104
_cell_length_c     7.82678
_cell_angle_alpha  73.78194
_cell_angle_beta   106.21806
_cell_angle_gamma  119.94311
_cell_volume       123.21236
_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 0.86710 0.13290 0.10141 1.00000
  Cd2 Cd 0.13290 0.86710 0.89859 1.00000
  Ga1 Ga 0.38299 0.61701 0.64889 1.00000
  Ga2 Ga 0.61701 0.38299 0.35111 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.26313 0.73687 0.28943 1.00000
  Pt2 Pt 0.73687 0.26313 0.71057 1.00000
Get direct link