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Cd3AgPd4

Alexandria ALEX

Alex-ID: agm062932431 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Cd3AgPd4
Alex-ID
agm062932431
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
138.17
ų
Cell a
7.0599
Å
Cell b
7.0599
Å
Cell c
7.0599
Å
α angle
141.02
°
β angle
141.02
°
γ angle
56.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3AgPd4
Cd
3.00 · 37.5%
Ag
1.00 · 12.5%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-0.3240
eV/atom
Corrected total energy
-28.9852
eV
Raw total energy
-28.9852
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3506
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_304_spg12

Decomposition

Cd3AgPd4

Computed at

2025-01-06 20:03:54

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: agm062932431).

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 agm062932431
data_agm062932431
_cell_length_a     7.05987
_cell_length_b     7.05987
_cell_length_c     7.05987
_cell_angle_alpha  141.01507
_cell_angle_beta   141.01507
_cell_angle_gamma  56.31525
_cell_volume       138.17043
_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 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.75247 0.75247 0.00000 1.00000
  Cd3 Cd 0.24753 0.24753 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.62507 0.12507 0.50000 1.00000
  Pd2 Pd 0.37493 0.87493 0.50000 1.00000
  Pd3 Pd 0.87493 0.37493 0.50000 1.00000
  Pd4 Pd 0.12507 0.62507 0.50000 1.00000
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