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K5Bi4

Alexandria ALEX

Alex-ID: agm002155490 · Space group: C2/m (#12)

Basic Information

Formula
K5Bi4
Alex-ID
agm002155490
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
394.44
ų
Cell a
5.6402
Å
Cell b
6.9851
Å
Cell c
11.5153
Å
α angle
74.07
°
β angle
75.82
°
γ angle
66.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Bi4
K
5.00 · 55.6%
Bi
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-0.3612
eV/atom
Corrected total energy
-24.2853
eV
Raw total energy
-24.2853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0802
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_25_spg12

Decomposition

KBi K3Bi

Computed at

2018-06-06 03:44:22

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: agm002155490).

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 agm002155490
data_agm002155490
_cell_length_a     5.64019
_cell_length_b     6.98507
_cell_length_c     11.51534
_cell_angle_alpha  74.07270
_cell_angle_beta   75.82206
_cell_angle_gamma  66.18479
_cell_volume       394.44256
_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 0.09455 0.19703 0.61384 1.00000
  K2 K 0.90545 0.80297 0.38616 1.00000
  K3 K 0.75593 0.65344 0.83446 1.00000
  K4 K 0.24407 0.34656 0.16554 1.00000
  K5 K 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.45547 0.25840 0.83049 1.00000
  Bi2 Bi 0.54453 0.74160 0.16951 1.00000
  Bi3 Bi 0.38993 0.61189 0.60777 1.00000
  Bi4 Bi 0.61007 0.38811 0.39223 1.00000
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