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AgPt2

Alexandria ALEX

Alex-ID: agm006209902 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
AgPt2
Alex-ID
agm006209902
Elements
2
Sites
24
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
410.74
ų
Cell a
8.3438
Å
Cell b
8.3438
Å
Cell c
8.3438
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgPt2
Ag
8.00 · 33.3%
Pt
16.00 · 66.7%

Energy & Stability

Energy above hull
0.5114
eV/atom
Formation energy
0.4910
eV/atom
Corrected total energy
-108.4354
eV
Raw total energy
-108.4354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
39.7199
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB2_6646_spg141

Decomposition

Ag3Pt2 Pt

Computed at

2023-11-06 02:22:07.800822

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: agm006209902).

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 agm006209902
data_agm006209902
_cell_length_a     8.34376
_cell_length_b     8.34376
_cell_length_c     8.34376
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       410.74356
_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
  Ag1 Ag 0.71476 0.85572 0.71476 1.00000
  Ag2 Ag 0.35572 0.21476 0.71476 1.00000
  Ag3 Ag 0.71476 0.21476 0.35572 1.00000
  Ag4 Ag 0.71476 0.21476 0.71476 1.00000
  Ag5 Ag 0.28524 0.14428 0.28524 1.00000
  Ag6 Ag 0.64428 0.78524 0.28524 1.00000
  Ag7 Ag 0.28524 0.78524 0.64428 1.00000
  Ag8 Ag 0.28524 0.78524 0.28524 1.00000
  Pt1 Pt 0.50000 0.00000 0.50000 1.00000
  Pt2 Pt 0.50000 0.00000 0.00000 1.00000
  Pt3 Pt 0.00000 0.00000 0.50000 1.00000
  Pt4 Pt 0.50000 0.50000 0.50000 1.00000
  Pt5 Pt 0.30363 0.80363 0.94637 1.00000
  Pt6 Pt 0.94637 0.80363 0.30363 1.00000
  Pt7 Pt 0.94637 0.80363 0.94637 1.00000
  Pt8 Pt 0.30363 0.44637 0.30363 1.00000
  Pt9 Pt 0.30363 0.44637 0.94637 1.00000
  Pt10 Pt 0.94637 0.44637 0.30363 1.00000
  Pt11 Pt 0.69637 0.19637 0.05363 1.00000
  Pt12 Pt 0.05363 0.19637 0.69637 1.00000
  Pt13 Pt 0.05363 0.19637 0.05363 1.00000
  Pt14 Pt 0.69637 0.55363 0.69637 1.00000
  Pt15 Pt 0.69637 0.55363 0.05363 1.00000
  Pt16 Pt 0.05363 0.55363 0.69637 1.00000
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