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KBi2Pt

Alexandria ALEX

Alex-ID: agm003613633 · Space group: Immm (#71)

Basic Information

Formula
KBi2Pt
Alex-ID
agm003613633
Elements
3
Sites
16
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
478.15
ų
Cell a
5.1389
Å
Cell b
10.0249
Å
Cell c
10.8569
Å
α angle
117.50
°
β angle
103.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBi2Pt
K
4.00 · 25.0%
Bi
8.00 · 50.0%
Pt
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0628
eV/atom
Formation energy
-0.2729
eV/atom
Corrected total energy
-64.1750
eV
Raw total energy
-64.1750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0318
eV
DOS at Fermi level
6.8862
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_201_spg71

Decomposition

K(BiPt)2 KBi2

Computed at

2022-04-14 14:10:51.738516

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: agm003613633).

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 agm003613633
data_agm003613633
_cell_length_a     5.13894
_cell_length_b     10.02485
_cell_length_c     10.85687
_cell_angle_alpha  117.49571
_cell_angle_beta   103.68994
_cell_angle_gamma  90.00000
_cell_volume       478.15285
_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 0.70385 0.70385 0.40771 1.00000
  K2 K 0.50000 0.25859 0.00000 1.00000
  K3 K 0.50000 0.74141 0.00000 1.00000
  K4 K 0.29615 0.29615 0.59229 1.00000
  Bi1 Bi 0.91743 0.41743 0.83486 1.00000
  Bi2 Bi 0.69788 0.36034 0.39576 1.00000
  Bi3 Bi 0.69788 0.03542 0.39576 1.00000
  Bi4 Bi 0.30212 0.63966 0.60424 1.00000
  Bi5 Bi 0.08487 0.08487 0.16974 1.00000
  Bi6 Bi 0.08257 0.58257 0.16514 1.00000
  Bi7 Bi 0.91513 0.91513 0.83026 1.00000
  Bi8 Bi 0.30212 0.96458 0.60424 1.00000
  Pt1 Pt 0.84737 0.59590 0.69474 1.00000
  Pt2 Pt 0.15263 0.40410 0.30526 1.00000
  Pt3 Pt 0.15263 0.90116 0.30526 1.00000
  Pt4 Pt 0.84737 0.09884 0.69474 1.00000
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