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AgPPt3

Alexandria ALEX

Alex-ID: agm005806064 · Space group: C2/m (#12)

Basic Information

Formula
AgPPt3
Alex-ID
agm005806064
Elements
3
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
334.67
ų
Cell a
5.7476
Å
Cell b
5.8524
Å
Cell c
10.3629
Å
α angle
73.76
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgPPt3
Ag
4.00 · 20.0%
P
4.00 · 20.0%
Pt
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0390
eV/atom
Formation energy
-0.2273
eV/atom
Corrected total energy
-110.6471
eV
Raw total energy
-110.6471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0228
eV
DOS at Fermi level
5.5678
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7397_spg12

Decomposition

P2Pt5 Ag Ag3Pt2

Computed at

2023-07-08 01:34:36.798722

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: agm005806064).

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 agm005806064
data_agm005806064
_cell_length_a     5.74755
_cell_length_b     5.85241
_cell_length_c     10.36294
_cell_angle_alpha  73.76255
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       334.67391
_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 0.25000 0.00862 0.70899 1.00000
  Ag2 Ag 0.25000 0.49138 0.79101 1.00000
  Ag3 Ag 0.75000 0.50862 0.20899 1.00000
  Ag4 Ag 0.75000 0.99138 0.29101 1.00000
  P1 P 0.75000 0.09051 0.91355 1.00000
  P2 P 0.25000 0.59051 0.41355 1.00000
  P3 P 0.75000 0.40949 0.58645 1.00000
  P4 P 0.25000 0.90949 0.08645 1.00000
  Pt1 Pt 0.99483 0.74500 0.54206 1.00000
  Pt2 Pt 0.00517 0.24500 0.04206 1.00000
  Pt3 Pt 0.25000 0.50494 0.20717 1.00000
  Pt4 Pt 0.50517 0.75500 0.95794 1.00000
  Pt5 Pt 0.75000 0.00494 0.70717 1.00000
  Pt6 Pt 0.00517 0.25500 0.45794 1.00000
  Pt7 Pt 0.50517 0.74500 0.54206 1.00000
  Pt8 Pt 0.25000 0.99506 0.29283 1.00000
  Pt9 Pt 0.49483 0.24500 0.04206 1.00000
  Pt10 Pt 0.75000 0.49506 0.79283 1.00000
  Pt11 Pt 0.99483 0.75500 0.95794 1.00000
  Pt12 Pt 0.49483 0.25500 0.45794 1.00000
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