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KHPtBr6

Alexandria ALEX

Alex-ID: agm007666867 · Space group: P-1 (#2)

Basic Information

Formula
KHPtBr6
Alex-ID
agm007666867
Elements
4
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
287.00
ų
Cell a
6.4192
Å
Cell b
6.7474
Å
Cell c
7.7185
Å
α angle
66.25
°
β angle
70.86
°
γ angle
88.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KHPtBr6
K
1.00 · 11.1%
H
1.00 · 11.1%
Pt
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0360
eV/atom
Formation energy
-0.5788
eV/atom
Corrected total energy
-25.6766
eV
Raw total energy
-25.6766
eV

Electronic Structure

Indirect band gap
1.1344
eV
Direct band gap
1.1525
eV
DOS at Fermi level
-0.0120
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_220_spg1

Decomposition

PtBr4 K2PtBr6 HBr

Computed at

2025-01-14 22:43:49

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: agm007666867).

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 agm007666867
data_agm007666867
_cell_length_a     6.41920
_cell_length_b     6.74743
_cell_length_c     7.71850
_cell_angle_alpha  66.24947
_cell_angle_beta   70.86223
_cell_angle_gamma  88.38391
_cell_volume       286.99511
_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 0.16524 0.00510 0.10791 1.00000
  H1 H 0.16611 0.50443 0.60787 1.00000
  Pt1 Pt 0.66596 0.50448 0.60799 1.00000
  Br1 Br 0.39570 0.53507 0.91539 1.00000
  Br2 Br 0.35926 0.33381 0.56205 1.00000
  Br3 Br 0.93661 0.47411 0.30063 1.00000
  Br4 Br 0.72436 0.13279 0.83230 1.00000
  Br5 Br 0.97277 0.67506 0.65382 1.00000
  Br6 Br 0.60722 0.87610 0.38366 1.00000
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