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KPtBr

Alexandria ALEX

Alex-ID: agm003083372 · Space group: C2/m (#12)

Basic Information

Formula
KPtBr
Alex-ID
agm003083372
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
177.27
ų
Cell a
6.2452
Å
Cell b
8.0970
Å
Cell c
3.8316
Å
α angle
103.35
°
β angle
72.15
°
γ angle
102.37
°

Composition

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

Energy & Stability

Energy above hull
0.5155
eV/atom
Formation energy
-0.6498
eV/atom
Corrected total energy
-21.6249
eV
Raw total energy
-21.6249
eV

Electronic Structure

Indirect band gap
1.3090
eV
Direct band gap
1.3360
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1845_spg12

Decomposition

Pt KBr

Computed at

2015-05-12 01:17:52

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: agm003083372).

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 agm003083372
data_agm003083372
_cell_length_a     6.24516
_cell_length_b     8.09696
_cell_length_c     3.83161
_cell_angle_alpha  103.35009
_cell_angle_beta   72.14655
_cell_angle_gamma  102.37306
_cell_volume       177.27171
_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 0.68398 0.75000 0.52961 1.00000
  K2 K 0.31602 0.25000 0.47039 1.00000
  Br1 Br 0.75128 0.18734 0.72174 1.00000
  Br2 Br 0.24872 0.81266 0.27826 1.00000
  Pt1 Pt 0.91804 0.39833 0.24140 1.00000
  Pt2 Pt 0.08196 0.60167 0.75860 1.00000
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