KGaBi2
Alexandria ALEXAlex-ID: agm002155693 · Space group: Cmce (#64)
Basic Information
Formula
KGaBi2
Alex-ID
agm002155693
Elements
3
Sites
64
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
2,327.58
ų
Cell a
8.0444
Å
Cell b
10.3452
Å
Cell c
30.3583
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.88
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KGaBi2
K
16.00 · 25.0%
Bi
32.00 · 50.0%
Ga
16.00 · 25.0%
Energy & Stability
Energy above hull
0.0384
eV/atom
Formation energy
-0.2190
eV/atom
Corrected total energy
-204.3080
eV
Raw total energy
-204.3080
eV
Electronic Structure
Indirect band gap
0.3814
eV
Direct band gap
0.4441
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2_461_spg64
Decomposition
KBi2 Ga
Computed at
2018-05-05 09:22:11
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: agm002155693).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002155693
data_agm002155693
_cell_length_a 8.04440
_cell_length_b 10.34519
_cell_length_c 30.35830
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 112.88462
_cell_volume 2327.58497
_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 0.28419 0.99986 0.00008 1.00000
K2 K 0.21581 0.00014 0.50008 1.00000
K3 K 0.71581 0.00014 0.99992 1.00000
K4 K 0.78419 0.99986 0.49992 1.00000
K5 K 0.65861 0.31757 0.18987 1.00000
K6 K 0.34139 0.68243 0.81013 1.00000
K7 K 0.84139 0.68243 0.68987 1.00000
K8 K 0.15861 0.31757 0.31013 1.00000
K9 K 0.80179 0.60333 0.01726 1.00000
K10 K 0.19821 0.39667 0.98274 1.00000
K11 K 0.69821 0.39667 0.51726 1.00000
K12 K 0.30179 0.60333 0.48274 1.00000
K13 K 0.84828 0.19657 0.74996 1.00000
K14 K 0.65172 0.80343 0.24996 1.00000
K15 K 0.15172 0.80343 0.25004 1.00000
K16 K 0.34828 0.19657 0.75004 1.00000
Bi1 Bi 0.15147 0.30348 0.84549 1.00000
Bi2 Bi 0.84853 0.69652 0.15451 1.00000
Bi3 Bi 0.34853 0.69652 0.34549 1.00000
Bi4 Bi 0.65147 0.30348 0.65451 1.00000
Bi5 Bi 0.73922 0.47828 0.30523 1.00000
Bi6 Bi 0.26078 0.52172 0.69477 1.00000
Bi7 Bi 0.76078 0.52172 0.80523 1.00000
Bi8 Bi 0.23922 0.47828 0.19477 1.00000
Bi9 Bi 0.54210 0.08353 0.58395 1.00000
Bi10 Bi 0.45790 0.91647 0.41605 1.00000
Bi11 Bi 0.95790 0.91647 0.08395 1.00000
Bi12 Bi 0.04210 0.08353 0.91605 1.00000
Bi13 Bi 0.86188 0.72314 0.42408 1.00000
Bi14 Bi 0.13812 0.27686 0.57592 1.00000
Bi15 Bi 0.63812 0.27686 0.92408 1.00000
Bi16 Bi 0.36188 0.72314 0.07592 1.00000
Bi17 Bi 0.04266 0.08457 0.65617 1.00000
Bi18 Bi 0.95734 0.91543 0.34383 1.00000
Bi19 Bi 0.45734 0.91543 0.15617 1.00000
Bi20 Bi 0.54266 0.08457 0.84383 1.00000
Bi21 Bi 0.57965 0.15951 0.30090 1.00000
Bi22 Bi 0.42035 0.84049 0.69910 1.00000
Bi23 Bi 0.92035 0.84049 0.80090 1.00000
Bi24 Bi 0.07965 0.15951 0.19910 1.00000
Bi25 Bi 0.03801 0.69493 0.57404 1.00000
Bi26 Bi 0.34306 0.30489 0.42590 1.00000
Bi27 Bi 0.46199 0.30507 0.07404 1.00000
Bi28 Bi 0.15694 0.69511 0.92590 1.00000
Bi29 Bi 0.96199 0.30507 0.42596 1.00000
Bi30 Bi 0.65694 0.69511 0.57410 1.00000
Bi31 Bi 0.53801 0.69493 0.92596 1.00000
Bi32 Bi 0.84306 0.30489 0.07410 1.00000
Ga1 Ga 0.99327 0.54562 0.37589 1.00000
Ga2 Ga 0.44726 0.45449 0.62407 1.00000
Ga3 Ga 0.50673 0.45438 0.87589 1.00000
Ga4 Ga 0.05274 0.54551 0.12407 1.00000
Ga5 Ga 0.00673 0.45438 0.62411 1.00000
Ga6 Ga 0.55274 0.54551 0.37593 1.00000
Ga7 Ga 0.49327 0.54562 0.12411 1.00000
Ga8 Ga 0.94726 0.45449 0.87593 1.00000
Ga9 Ga 0.81346 0.08212 0.13138 1.00000
Ga10 Ga 0.73176 0.91766 0.86870 1.00000
Ga11 Ga 0.68654 0.91788 0.63138 1.00000
Ga12 Ga 0.76824 0.08234 0.36870 1.00000
Ga13 Ga 0.18654 0.91788 0.86862 1.00000
Ga14 Ga 0.26824 0.08234 0.13130 1.00000
Ga15 Ga 0.31346 0.08212 0.36862 1.00000
Ga16 Ga 0.23176 0.91766 0.63130 1.00000
