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AgPtCl4

Alexandria ALEX

Alex-ID: agm005778902 · Space group: I-4 (#82)

Basic Information

Formula
AgPtCl4
Alex-ID
agm005778902
Elements
3
Sites
6
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
174.48
ų
Cell a
6.0983
Å
Cell b
6.0984
Å
Cell c
6.0982
Å
α angle
108.67
°
β angle
108.68
°
γ angle
111.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgPtCl4
Ag
1.00 · 16.7%
Pt
1.00 · 16.7%
Cl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1001
eV/atom
Formation energy
-0.7357
eV/atom
Corrected total energy
-18.3686
eV
Raw total energy
-18.3686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
8.0609
Total magnetisation
0.9860
μB

Additional Information

Prototype ID

ABC4_1194_spg82

Decomposition

PtCl2 Ag2PtCl6

Computed at

2023-07-27 21:10:16.334659

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: agm005778902).

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 agm005778902
data_agm005778902
_cell_length_a     6.09832
_cell_length_b     6.09838
_cell_length_c     6.09818
_cell_angle_alpha  108.67215
_cell_angle_beta   108.67586
_cell_angle_gamma  111.07860
_cell_volume       174.47831
_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 0.75000 0.25000 0.50000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.22179 0.34072 0.56051 1.00000
  Cl2 Cl 0.78017 0.66125 0.43949 1.00000
  Cl3 Cl 0.33871 0.77818 0.11889 1.00000
  Cl4 Cl 0.65933 0.21985 0.88111 1.00000
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