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K2AgBi9

Alexandria ALEX

Alex-ID: agm101409804 · Space group: C2 (#5)

Basic Information

Formula
K2AgBi9
Alex-ID
agm101409804
Elements
3
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
410.29
ų
Cell a
3.3632
Å
Cell b
11.6080
Å
Cell c
11.6062
Å
α angle
115.10
°
β angle
90.60
°
γ angle
89.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2AgBi9
K
2.00 · 16.7%
Ag
1.00 · 8.3%
Bi
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0922
eV/atom
Formation energy
-0.0793
eV/atom
Corrected total energy
-40.9362
eV
Raw total energy
-40.9362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0262
eV
DOS at Fermi level
3.7869
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_102_spg65

Decomposition

KBi2 Bi Ag

Computed at

2025-05-19 19:28:05

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: agm101409804).

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 agm101409804
data_agm101409804
_cell_length_a     3.36319
_cell_length_b     11.60805
_cell_length_c     11.60623
_cell_angle_alpha  115.10100
_cell_angle_beta   90.59913
_cell_angle_gamma  89.39894
_cell_volume       410.28547
_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 0.87841 0.67484 0.30212 1.00000
  K2 K 0.87308 0.30226 0.67493 1.00000
  Ag1 Ag 0.87390 0.92752 0.92755 1.00000
  Bi1 Bi 0.36756 0.90717 0.15716 1.00000
  Bi2 Bi 0.37266 0.47562 0.98507 1.00000
  Bi3 Bi 0.37495 0.53064 0.53062 1.00000
  Bi4 Bi 0.39413 0.35214 0.18806 1.00000
  Bi5 Bi 0.38218 0.15703 0.90711 1.00000
  Bi6 Bi 0.35617 0.18815 0.35224 1.00000
  Bi7 Bi 0.38118 0.66422 0.83538 1.00000
  Bi8 Bi 0.37804 0.98510 0.47567 1.00000
  Bi9 Bi 0.36774 0.83532 0.66411 1.00000
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