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K3Pt2Br9

Alexandria ALEX

Alex-ID: agm005609707 · Space group: P-3m1 (#164)

Basic Information

Formula
K3Pt2Br9
Alex-ID
agm005609707
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
431.86
ų
Cell a
7.3842
Å
Cell b
7.3842
Å
Cell c
9.1454
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Pt2Br9
K
3.00 · 21.4%
Pt
2.00 · 14.3%
Br
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1061
eV/atom
Formation energy
-0.8309
eV/atom
Corrected total energy
-42.1711
eV
Raw total energy
-42.1711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2271
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C9_5_spg164

Decomposition

K2PtBr6 Pt

Computed at

2023-06-14 04:51:54.189612

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: agm005609707).

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 agm005609707
data_agm005609707
_cell_length_a     7.38424
_cell_length_b     7.38424
_cell_length_c     9.14541
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00001
_cell_angle_gamma  120.00000
_cell_volume       431.86221
_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
  K1 K 0.66667 0.33333 0.65228 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  K3 K 0.33333 0.66667 0.34772 1.00000
  Pt1 Pt 0.66667 0.33333 0.17096 1.00000
  Pt2 Pt 0.33333 0.66667 0.82904 1.00000
  Br1 Br 0.16963 0.83037 0.67614 1.00000
  Br2 Br 0.16963 0.33926 0.67614 1.00000
  Br3 Br 0.50000 0.50000 0.00000 1.00000
  Br4 Br 0.83037 0.66074 0.32386 1.00000
  Br5 Br 0.33926 0.16963 0.32386 1.00000
  Br6 Br 0.66074 0.83037 0.67614 1.00000
  Br7 Br 0.83037 0.16963 0.32386 1.00000
  Br8 Br 0.00000 0.50000 0.00000 1.00000
  Br9 Br 0.50000 0.00000 0.00000 1.00000
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