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KPtBr

Alexandria ALEX

Alex-ID: agm003083362 · Space group: Cm (#8)

Basic Information

Formula
KPtBr
Alex-ID
agm003083362
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
192.02
ų
Cell a
12.4268
Å
Cell b
6.5146
Å
Cell c
6.5146
Å
α angle
135.14
°
β angle
142.34
°
γ angle
37.66
°

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
0.6212
eV/atom
Formation energy
-0.5441
eV/atom
Corrected total energy
-20.9909
eV
Raw total energy
-20.9909
eV

Electronic Structure

Indirect band gap
0.0399
eV
Direct band gap
0.3766
eV
DOS at Fermi level
2.6769
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_1890_spg8

Decomposition

Pt KBr

Computed at

2023-03-26 01:05:37.475751

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: agm003083362).

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 agm003083362
data_agm003083362
_cell_length_a     12.42678
_cell_length_b     6.51464
_cell_length_c     6.51464
_cell_angle_alpha  135.13746
_cell_angle_beta   142.34459
_cell_angle_gamma  37.65541
_cell_volume       192.02027
_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 0.78901 0.32831 0.67169 1.00000
  K2 K 0.38047 0.97751 0.02249 1.00000
  Br1 Br 0.17179 0.81157 0.18843 1.00000
  Br2 Br 0.51397 0.18476 0.81524 1.00000
  Pt1 Pt 0.83827 0.00391 0.99609 1.00000
  Pt2 Pt 0.89234 0.50640 0.49360 1.00000
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