Navigation

HEAS Data Platform · Materials Science Database

KPtBr

Alexandria ALEX

Alex-ID: agm003083390 · Space group: C2/m (#12)

Basic Information

Formula
KPtBr
Alex-ID
agm003083390
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
181.62
ų
Cell a
3.8379
Å
Cell b
8.8549
Å
Cell c
6.0313
Å
α angle
70.28
°
β angle
71.48
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPtBr
K
2.00 · 33.3%
Pt
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5501
eV/atom
Formation energy
-0.6152
eV/atom
Corrected total energy
-21.4173
eV
Raw total energy
-21.4173
eV

Electronic Structure

Indirect band gap
1.2496
eV
Direct band gap
1.2946
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1612_spg12

Decomposition

Pt KBr

Computed at

2015-05-12 01:02:49

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: agm003083390).

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 agm003083390
data_agm003083390
_cell_length_a     3.83794
_cell_length_b     8.85492
_cell_length_c     6.03133
_cell_angle_alpha  70.28026
_cell_angle_beta   71.48105
_cell_angle_gamma  90.03059
_cell_volume       181.62357
_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 0.63906 0.57736 0.56754 1.00000
  K2 K 0.63854 0.07789 0.56788 1.00000
  Pt1 Pt 0.39489 0.17958 0.05575 1.00000
  Pt2 Pt 0.88273 0.97716 0.07968 1.00000
  Br1 Br 0.37588 0.77050 0.09301 1.00000
  Br2 Br 0.90143 0.38617 0.04334 1.00000
Get direct link