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Ag5PtCl8

Alexandria ALEX

Alex-ID: agm006090409 · Space group: I-4m2 (#119)

Basic Information

Formula
Ag5PtCl8
Alex-ID
agm006090409
Elements
3
Sites
14
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
417.53
ų
Cell a
8.3005
Å
Cell b
8.3005
Å
Cell c
8.3005
Å
α angle
117.66
°
β angle
117.66
°
γ angle
94.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag5PtCl8
Ag
5.00 · 35.7%
Pt
1.00 · 7.1%
Cl
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0697
eV/atom
Formation energy
-0.7146
eV/atom
Corrected total energy
-40.3798
eV
Raw total energy
-40.3798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
18.8582
Total magnetisation
0.6665
μB

Additional Information

Prototype ID

AB5C8_138_spg119

Decomposition

Ag2PtCl6 Pt AgCl

Computed at

2023-08-11 03:06:55.086133

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: agm006090409).

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 agm006090409
data_agm006090409
_cell_length_a     8.30051
_cell_length_b     8.30051
_cell_length_c     8.30051
_cell_angle_alpha  117.66166
_cell_angle_beta   117.66167
_cell_angle_gamma  94.10020
_cell_volume       417.52548
_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 0.92626 0.42598 0.85313 1.00000
  Ag2 Ag 0.57402 0.42716 0.50028 1.00000
  Ag3 Ag 0.57284 0.07313 0.14687 1.00000
  Ag4 Ag 0.50000 0.50000 0.00000 1.00000
  Ag5 Ag 0.92687 0.07374 0.49972 1.00000
  Pt1 Pt 0.25000 0.75000 0.50000 1.00000
  Cl1 Cl 0.99655 0.76375 0.23318 1.00000
  Cl2 Cl 0.23625 0.46942 0.23280 1.00000
  Cl3 Cl 0.57708 0.86237 0.28627 1.00000
  Cl4 Cl 0.13763 0.42390 0.71471 1.00000
  Cl5 Cl 0.70919 0.42292 0.28529 1.00000
  Cl6 Cl 0.23663 0.00345 0.76720 1.00000
  Cl7 Cl 0.53058 0.76337 0.76682 1.00000
  Cl8 Cl 0.57610 0.29081 0.71373 1.00000
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