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KPtBr

Alexandria ALEX

Alex-ID: agm003083374 · Space group: P1 (#1)

Basic Information

Formula
KPtBr
Alex-ID
agm003083374
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
178.19
ų
Cell a
9.6341
Å
Cell b
5.0929
Å
Cell c
3.9651
Å
α angle
112.86
°
β angle
88.70
°
γ angle
96.17
°

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
0.5578
eV/atom
Formation energy
-0.6075
eV/atom
Corrected total energy
-21.3712
eV
Raw total energy
-21.3712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0518
eV
DOS at Fermi level
0.6679
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_789_spg8

Decomposition

Pt KBr

Computed at

2015-05-12 01:18:46

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: agm003083374).

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 agm003083374
data_agm003083374
_cell_length_a     9.63407
_cell_length_b     5.09294
_cell_length_c     3.96513
_cell_angle_alpha  112.86137
_cell_angle_beta   88.69563
_cell_angle_gamma  96.17332
_cell_volume       178.19159
_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 0.13612 0.12335 0.64946 1.00000
  K2 K 0.54761 0.48217 0.30713 1.00000
  Br1 Br 0.78713 0.07044 0.64272 1.00000
  Br2 Br 0.36142 0.83677 0.99424 1.00000
  Pt1 Pt 0.87998 0.41196 0.30929 1.00000
  Pt2 Pt 0.87359 0.76618 0.98620 1.00000
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