Navigation

HEAS Data Platform · Materials Science Database

CdGa2Pd4Pt

Alexandria ALEX

Alex-ID: agm004772298 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CdGa2Pd4Pt
Alex-ID
agm004772298
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
142.67
ų
Cell a
3.9033
Å
Cell b
3.9033
Å
Cell c
9.3642
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdGa2Pd4Pt
Cd
1.00 · 12.5%
Ga
2.00 · 25.0%
Pd
4.00 · 50.0%
Pt
1.00 · 12.5%

Energy & Stability

Energy above hull
0.4047
eV/atom
Formation energy
-0.1616
eV/atom
Corrected total energy
-35.1343
eV
Raw total energy
-35.1342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3514
eV
DOS at Fermi level
3.2255
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_341_spg123

Decomposition

Ga2Pd3Pt CdPd

Computed at

2022-07-14 08:52:32.896350

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: agm004772298).

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 agm004772298
data_agm004772298
_cell_length_a     3.90333
_cell_length_b     3.90333
_cell_length_c     9.36420
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       142.67255
_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
  Ga1 Ga 0.50000 0.50000 0.37301 1.00000
  Ga2 Ga 0.50000 0.50000 0.62699 1.00000
  Pd1 Pd 0.00000 0.50000 0.21222 1.00000
  Pd2 Pd 0.50000 0.00000 0.78778 1.00000
  Pd3 Pd 0.50000 0.00000 0.21222 1.00000
  Pd4 Pd 0.00000 0.50000 0.78778 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
Get direct link