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CsAgPtBr6

Alexandria ALEX

Alex-ID: agm005095014 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
CsAgPtBr6
Alex-ID
agm005095014
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
353.80
ų
Cell a
7.1836
Å
Cell b
7.1839
Å
Cell c
7.9165
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAgPtBr6
Cs
1.00 · 11.1%
Ag
1.00 · 11.1%
Pt
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
-0.6191
eV/atom
Corrected total energy
-25.4048
eV
Raw total energy
-25.4048
eV

Electronic Structure

Indirect band gap
1.0950
eV
Direct band gap
1.1098
eV
DOS at Fermi level
-0.0683
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Ag2PtBr6 Cs2PtBr6

Computed at

2022-08-11 23:53:06.318777

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: agm005095014).

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 agm005095014
data_agm005095014
_cell_length_a     7.18361
_cell_length_b     7.18387
_cell_length_c     7.91650
_cell_angle_alpha  90.00358
_cell_angle_beta   90.00026
_cell_angle_gamma  59.99771
_cell_volume       353.79751
_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 0.99998 0.00000 0.99999 1.00000
  Ag1 Ag 0.66663 0.66667 0.50000 1.00000
  Pt1 Pt 0.33330 0.33335 0.50000 1.00000
  Br1 Br 0.04065 0.34892 0.31718 1.00000
  Br2 Br 0.34888 0.04069 0.68279 1.00000
  Br3 Br 0.61038 0.34892 0.68280 1.00000
  Br4 Br 0.04064 0.61042 0.68279 1.00000
  Br5 Br 0.34889 0.61041 0.31719 1.00000
  Br6 Br 0.61040 0.04067 0.31718 1.00000
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