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CsAgPtCl6

Alexandria ALEX

Alex-ID: agm005096331 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
CsAgPtCl6
Alex-ID
agm005096331
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
306.90
ų
Cell a
6.8844
Å
Cell b
6.8843
Å
Cell c
7.4772
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAgPtCl6
Cs
1.00 · 11.1%
Ag
1.00 · 11.1%
Pt
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0369
eV/atom
Formation energy
-1.2191
eV/atom
Corrected total energy
-28.2910
eV
Raw total energy
-28.2910
eV

Electronic Structure

Indirect band gap
1.4366
eV
Direct band gap
1.4438
eV
DOS at Fermi level
-0.0010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Ag2PtCl6 Cs2PtCl6

Computed at

2022-08-12 06:09:02.351419

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: agm005096331).

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 agm005096331
data_agm005096331
_cell_length_a     6.88443
_cell_length_b     6.88425
_cell_length_c     7.47717
_cell_angle_alpha  89.99711
_cell_angle_beta   90.00023
_cell_angle_gamma  60.00146
_cell_volume       306.90179
_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
  Cs1 Cs 0.99997 0.00001 0.99999 1.00000
  Ag1 Ag 0.66664 0.66667 0.49999 1.00000
  Pt1 Pt 0.33330 0.33334 0.49999 1.00000
  Cl1 Cl 0.04765 0.34609 0.31928 1.00000
  Cl2 Cl 0.34606 0.04768 0.68070 1.00000
  Cl3 Cl 0.60620 0.34611 0.68070 1.00000
  Cl4 Cl 0.04763 0.60626 0.68070 1.00000
  Cl5 Cl 0.34607 0.60624 0.31928 1.00000
  Cl6 Cl 0.60623 0.04766 0.31928 1.00000
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