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K3Bi4Pt

Alexandria ALEX

Alex-ID: agm006089291 · Space group: Pmmn (#59)

Basic Information

Formula
K3Bi4Pt
Alex-ID
agm006089291
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
596.04
ų
Cell a
6.6444
Å
Cell b
6.8916
Å
Cell c
13.0166
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Bi4Pt
K
6.00 · 37.5%
Bi
8.00 · 50.0%
Pt
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1063
eV/atom
Formation energy
-0.2425
eV/atom
Corrected total energy
-53.7170
eV
Raw total energy
-53.7170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
12.3335
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_112_spg59

Decomposition

KBi KBiPt KBi2

Computed at

2023-09-27 07:09:32.951602

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: agm006089291).

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 agm006089291
data_agm006089291
_cell_length_a     6.64445
_cell_length_b     6.89156
_cell_length_c     13.01658
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       596.03741
_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 0.52108 0.00000 0.00000 1.00000
  K2 K 0.47892 0.50000 0.50000 1.00000
  K3 K 0.84128 0.50000 0.75097 1.00000
  K4 K 0.84128 0.50000 0.24903 1.00000
  K5 K 0.15872 0.00000 0.74903 1.00000
  K6 K 0.15872 0.00000 0.25097 1.00000
  Bi1 Bi 0.35189 0.50000 0.86976 1.00000
  Bi2 Bi 0.35189 0.50000 0.13024 1.00000
  Bi3 Bi 0.00546 0.24913 0.00000 1.00000
  Bi4 Bi 0.00546 0.75087 0.00000 1.00000
  Bi5 Bi 0.99454 0.74913 0.50000 1.00000
  Bi6 Bi 0.99454 0.25087 0.50000 1.00000
  Bi7 Bi 0.64811 0.00000 0.36976 1.00000
  Bi8 Bi 0.64811 0.00000 0.63024 1.00000
  Pt1 Pt 0.67610 0.50000 0.00000 1.00000
  Pt2 Pt 0.32390 0.00000 0.50000 1.00000
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