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HEAS Data Platform · Materials Science Database

K2Bi12Pd7

Alexandria ALEX

Alex-ID: agm005670036 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
K2Bi12Pd7
Alex-ID
agm005670036
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
560.45
ų
Cell a
4.4987
Å
Cell b
11.9939
Å
Cell c
11.9939
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Bi12Pd7
K
2.00 · 9.5%
Bi
12.00 · 57.1%
Pd
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0577
eV/atom
Formation energy
-0.2604
eV/atom
Corrected total energy
-90.5951
eV
Raw total energy
-90.5951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0711
eV
DOS at Fermi level
7.4362
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_18_spg174

Decomposition

KBi2 Bi2Pd BiPd

Computed at

2023-06-21 07:52:11.890243

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: agm005670036).

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 agm005670036
data_agm005670036
_cell_length_a     4.49869
_cell_length_b     11.99387
_cell_length_c     11.99387
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       560.44908
_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 0.50000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.66667 0.33333 1.00000
  Bi1 Bi 0.50000 0.89271 0.61253 1.00000
  Bi2 Bi 0.50000 0.71982 0.10729 1.00000
  Bi3 Bi 0.50000 0.38747 0.28018 1.00000
  Bi4 Bi 0.50000 0.22692 0.78822 1.00000
  Bi5 Bi 0.50000 0.56130 0.77308 1.00000
  Bi6 Bi 0.50000 0.21178 0.43870 1.00000
  Bi7 Bi 0.00000 0.05555 0.53546 1.00000
  Bi8 Bi 0.00000 0.47990 0.94445 1.00000
  Bi9 Bi 0.00000 0.46454 0.52010 1.00000
  Bi10 Bi 0.00000 0.78188 0.74592 1.00000
  Bi11 Bi 0.00000 0.96404 0.21812 1.00000
  Bi12 Bi 0.00000 0.25408 0.03596 1.00000
  Pd1 Pd 0.00000 0.33333 0.66667 1.00000
  Pd2 Pd 0.00000 0.04360 0.77257 1.00000
  Pd3 Pd 0.00000 0.72897 0.95640 1.00000
  Pd4 Pd 0.00000 0.22743 0.27103 1.00000
  Pd5 Pd 0.50000 0.63783 0.58084 1.00000
  Pd6 Pd 0.50000 0.94301 0.36217 1.00000
  Pd7 Pd 0.50000 0.41916 0.05699 1.00000
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