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Cd(Ag2Pt)3

Alexandria ALEX

Alex-ID: agm003568554 · Space group: R3 (#146)

Basic Information

Formula
Cd(Ag2Pt)3
Alex-ID
agm003568554
Elements
3
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
191.12
ų
Cell a
7.9667
Å
Cell b
7.9667
Å
Cell c
5.7660
Å
α angle
46.30
°
β angle
46.30
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(Ag2Pt)3
Cd
1.00 · 10.0%
Ag
6.00 · 60.0%
Pt
3.00 · 30.0%

Energy & Stability

Energy above hull
0.2425
eV/atom
Formation energy
0.1648
eV/atom
Corrected total energy
-34.6466
eV
Raw total energy
-34.6466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9952
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_299_spg146

Decomposition

Ag3Pt2 Ag CdPt

Computed at

2022-04-25 21:50:52.970667

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: agm003568554).

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 agm003568554
data_agm003568554
_cell_length_a     7.96672
_cell_length_b     7.96672
_cell_length_c     5.76600
_cell_angle_alpha  46.30372
_cell_angle_beta   46.30372
_cell_angle_gamma  60.00000
_cell_volume       191.12327
_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 0.88205 0.88205 0.35385 1.00000
  Ag1 Ag 0.93404 0.56054 0.24503 1.00000
  Ag2 Ag 0.26040 0.93404 0.24503 1.00000
  Ag3 Ag 0.56054 0.26040 0.24503 1.00000
  Ag4 Ag 0.05594 0.41309 0.78404 1.00000
  Ag5 Ag 0.74692 0.05594 0.78404 1.00000
  Ag6 Ag 0.41309 0.74692 0.78404 1.00000
  Pt1 Pt 0.38442 0.38442 0.84674 1.00000
  Pt2 Pt 0.62910 0.62910 0.11271 1.00000
  Pt3 Pt 0.13350 0.13350 0.59951 1.00000
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