Navigation

HEAS Data Platform · Materials Science Database

K4BiAs2

Alexandria ALEX

Alex-ID: agm005907656 · Space group: I4/m (#87)

Basic Information

Formula
K4BiAs2
Alex-ID
agm005907656
Elements
3
Sites
7
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
348.21
ų
Cell a
4.9045
Å
Cell b
8.7768
Å
Cell c
8.7756
Å
α angle
85.51
°
β angle
73.75
°
γ angle
73.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4BiAs2
As
2.00 · 28.6%
K
4.00 · 57.1%
Bi
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2271
eV/atom
Formation energy
-0.1952
eV/atom
Corrected total energy
-18.9554
eV
Raw total energy
-18.9554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9195
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C4_558_spg139

Decomposition

KBi K3Bi KAs

Computed at

2023-10-02 10:48:53

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: agm005907656).

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 agm005907656
data_agm005907656
_cell_length_a     4.90449
_cell_length_b     8.77684
_cell_length_c     8.77562
_cell_angle_alpha  85.51335
_cell_angle_beta   73.75384
_cell_angle_gamma  73.76862
_cell_volume       348.21448
_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
  As1 As 0.24995 0.50006 0.50004 1.00000
  As2 As 0.75005 0.49994 0.49996 1.00000
  K1 K 0.76519 0.27750 0.19117 1.00000
  K2 K 0.04337 0.19116 0.72246 1.00000
  K3 K 0.95663 0.80884 0.27754 1.00000
  K4 K 0.23481 0.72250 0.80883 1.00000
  Bi1 Bi 0.50000 0.00000 0.00000 1.00000
Get direct link