K3Ga13
Alexandria ALEXAlex-ID: agm005248774 · Space group: Cmcm (#63)
Basic Information
Formula
K3Ga13
Alex-ID
agm005248774
Elements
2
Sites
64
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
1,529.04
ų
Cell a
8.8069
Å
Cell b
8.8069
Å
Cell c
28.7441
Å
α angle
90.00
°
β angle
90.00
°
γ angle
136.70
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3Ga13
K
12.00 · 18.8%
Ga
52.00 · 81.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.1596
eV/atom
Corrected total energy
-180.9658
eV
Raw total energy
-180.9658
eV
Electronic Structure
Indirect band gap
0.0382
eV
Direct band gap
0.2958
eV
DOS at Fermi level
8.0174
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B13_4_spg63
Decomposition
K3Ga13
Computed at
2023-01-01 22:41:51.449680
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: agm005248774).
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 agm005248774
data_agm005248774
_cell_length_a 8.80686
_cell_length_b 8.80686
_cell_length_c 28.74406
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 136.69760
_cell_volume 1529.03821
_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 0.78719 0.21281 0.08562 1.00000
K2 K 0.01375 0.98625 0.13886 1.00000
K3 K 0.63717 0.36283 0.18036 1.00000
K4 K 0.01375 0.98625 0.36114 1.00000
K5 K 0.78719 0.21281 0.41438 1.00000
K6 K 0.98625 0.01375 0.63886 1.00000
K7 K 0.63717 0.36283 0.31964 1.00000
K8 K 0.98625 0.01375 0.86114 1.00000
K9 K 0.36283 0.63717 0.68036 1.00000
K10 K 0.36283 0.63717 0.81964 1.00000
K11 K 0.21281 0.78719 0.58562 1.00000
K12 K 0.21281 0.78719 0.91438 1.00000
Ga1 Ga 0.14488 0.24283 0.03562 1.00000
Ga2 Ga 0.24283 0.14488 0.53562 1.00000
Ga3 Ga 0.14488 0.24283 0.46438 1.00000
Ga4 Ga 0.24283 0.14488 0.96438 1.00000
Ga5 Ga 0.02911 0.37265 0.29666 1.00000
Ga6 Ga 0.02911 0.37265 0.20334 1.00000
Ga7 Ga 0.37265 0.02911 0.70334 1.00000
Ga8 Ga 0.37265 0.02911 0.79666 1.00000
Ga9 Ga 0.25637 0.31925 0.25000 1.00000
Ga10 Ga 0.31925 0.25637 0.75000 1.00000
Ga11 Ga 0.40667 0.18596 0.04664 1.00000
Ga12 Ga 0.40667 0.18596 0.45336 1.00000
Ga13 Ga 0.18596 0.40667 0.54664 1.00000
Ga14 Ga 0.18596 0.40667 0.95336 1.00000
Ga15 Ga 0.42667 0.57333 0.17159 1.00000
Ga16 Ga 0.34362 0.65638 0.03280 1.00000
Ga17 Ga 0.20190 0.79810 0.07196 1.00000
Ga18 Ga 0.48535 0.51465 0.08999 1.00000
Ga19 Ga 0.65638 0.34362 0.53280 1.00000
Ga20 Ga 0.25744 0.74256 0.15628 1.00000
Ga21 Ga 0.34362 0.65638 0.46720 1.00000
Ga22 Ga 0.25744 0.74256 0.34372 1.00000
Ga23 Ga 0.48535 0.51465 0.41001 1.00000
Ga24 Ga 0.57333 0.42667 0.67159 1.00000
Ga25 Ga 0.20190 0.79810 0.42804 1.00000
Ga26 Ga 0.51465 0.48535 0.58999 1.00000
Ga27 Ga 0.07529 0.92471 0.25000 1.00000
Ga28 Ga 0.79810 0.20190 0.57196 1.00000
Ga29 Ga 0.74256 0.25744 0.65628 1.00000
Ga30 Ga 0.92471 0.07529 0.75000 1.00000
Ga31 Ga 0.42667 0.57333 0.32841 1.00000
Ga32 Ga 0.77161 0.22839 0.75000 1.00000
Ga33 Ga 0.57333 0.42667 0.82841 1.00000
Ga34 Ga 0.74256 0.25744 0.84372 1.00000
Ga35 Ga 0.22839 0.77161 0.25000 1.00000
Ga36 Ga 0.79810 0.20190 0.92804 1.00000
Ga37 Ga 0.65638 0.34362 0.96720 1.00000
Ga38 Ga 0.51465 0.48535 0.91001 1.00000
Ga39 Ga 0.81404 0.59333 0.04664 1.00000
Ga40 Ga 0.59333 0.81404 0.54664 1.00000
Ga41 Ga 0.81404 0.59333 0.45336 1.00000
Ga42 Ga 0.59333 0.81404 0.95336 1.00000
Ga43 Ga 0.68075 0.74363 0.25000 1.00000
Ga44 Ga 0.74363 0.68075 0.75000 1.00000
Ga45 Ga 0.62735 0.97089 0.20334 1.00000
Ga46 Ga 0.62735 0.97089 0.29666 1.00000
Ga47 Ga 0.97089 0.62735 0.79666 1.00000
Ga48 Ga 0.97089 0.62735 0.70334 1.00000
Ga49 Ga 0.75717 0.85512 0.03562 1.00000
Ga50 Ga 0.85512 0.75717 0.53562 1.00000
Ga51 Ga 0.75717 0.85512 0.46438 1.00000
Ga52 Ga 0.85512 0.75717 0.96438 1.00000
