Navigation

HEAS Data Platform · Materials Science Database

KPtBr

Alexandria ALEX

Alex-ID: agm003083366 · Space group: Imm2 (#44)

Basic Information

Formula
KPtBr
Alex-ID
agm003083366
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
181.00
ų
Cell a
20.3595
Å
Cell b
9.1914
Å
Cell c
9.1914
Å
α angle
155.99
°
β angle
160.88
°
γ angle
19.12
°

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
0.5232
eV/atom
Formation energy
-0.6420
eV/atom
Corrected total energy
-21.5784
eV
Raw total energy
-21.5784
eV

Electronic Structure

Indirect band gap
1.2644
eV
Direct band gap
1.4324
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1604_spg44

Decomposition

Pt KBr

Computed at

2015-05-12 01:31:31

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: agm003083366).

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 agm003083366
data_agm003083366
_cell_length_a     20.35951
_cell_length_b     9.19141
_cell_length_c     9.19141
_cell_angle_alpha  155.98881
_cell_angle_beta   160.88353
_cell_angle_gamma  19.11647
_cell_volume       180.99661
_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 0.84157 0.82843 0.17157 1.00000
  K2 K 0.08129 0.34965 0.65035 1.00000
  Br1 Br 0.24196 0.52812 0.47188 1.00000
  Br2 Br 0.55576 0.40121 0.59879 1.00000
  Pt1 Pt 0.34831 0.81481 0.18519 1.00000
  Pt2 Pt 0.45026 0.11113 0.88887 1.00000
Get direct link