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Ag2Pt

Alexandria ALEX

Alex-ID: agm005462445 · Space group: I4/mcm (#140)

Basic Information

Formula
Ag2Pt
Alex-ID
agm005462445
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
111.89
ų
Cell a
5.3086
Å
Cell b
5.3086
Å
Cell c
5.3086
Å
α angle
104.23
°
β angle
104.23
°
γ angle
120.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2Pt
Ag
4.00 · 66.7%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1804
eV/atom
Formation energy
0.1497
eV/atom
Corrected total energy
-22.6826
eV
Raw total energy
-22.6826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

Ag3Pt2 Ag

Computed at

2023-03-22 14:36:47.026125

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: agm005462445).

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 agm005462445
data_agm005462445
_cell_length_a     5.30861
_cell_length_b     5.30861
_cell_length_c     5.30861
_cell_angle_alpha  104.23350
_cell_angle_beta   104.23350
_cell_angle_gamma  120.54743
_cell_volume       111.88507
_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 0.15662 0.34338 0.50000 1.00000
  Ag2 Ag 0.34338 0.84338 0.18676 1.00000
  Ag3 Ag 0.65662 0.15662 0.81324 1.00000
  Ag4 Ag 0.84338 0.65662 0.50000 1.00000
  Pt1 Pt 0.75000 0.75000 0.00000 1.00000
  Pt2 Pt 0.25000 0.25000 0.00000 1.00000
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