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Cd4Ag4Pt

Alexandria ALEX

Alex-ID: agm003596366 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Cd4Ag4Pt
Alex-ID
agm003596366
Elements
3
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
169.52
ų
Cell a
3.9499
Å
Cell b
6.8424
Å
Cell c
6.8424
Å
α angle
85.22
°
β angle
73.22
°
γ angle
73.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4Ag4Pt
Cd
4.00 · 44.4%
Ag
4.00 · 44.4%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0446
eV/atom
Formation energy
-0.0872
eV/atom
Corrected total energy
-21.9723
eV
Raw total energy
-21.9723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6096
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_201_spg139

Decomposition

CdAg3 Cd4Pt Cd2Pt

Computed at

2022-04-04 13:25:22.412041

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: agm003596366).

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 agm003596366
data_agm003596366
_cell_length_a     3.94986
_cell_length_b     6.84242
_cell_length_c     6.84242
_cell_angle_alpha  85.22128
_cell_angle_beta   73.22400
_cell_angle_gamma  73.22400
_cell_volume       169.52136
_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 0.66240 0.67522 0.99997 1.00000
  Cd2 Cd 0.33760 0.32478 0.00003 1.00000
  Cd3 Cd 0.66237 0.00003 0.67522 1.00000
  Cd4 Cd 0.33763 0.99997 0.32478 1.00000
  Ag1 Ag 0.66476 0.33521 0.33527 1.00000
  Ag2 Ag 0.33524 0.66479 0.66473 1.00000
  Ag3 Ag 0.00003 0.66473 0.33521 1.00000
  Ag4 Ag 0.99997 0.33527 0.66479 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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