K14Ga4O13
Alexandria ALEXAlex-ID: agm008015703 · Space group: P2_1/c (#14)
Basic Information
Formula
K14Ga4O13
Alex-ID
agm008015703
Elements
3
Sites
62
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,184.24
ų
Cell a
29.6881
Å
Cell b
6.7644
Å
Cell c
6.7606
Å
α angle
60.72
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K14Ga4O13
K
28.00 · 45.2%
Ga
8.00 · 12.9%
O
26.00 · 41.9%
Energy & Stability
Energy above hull
0.0029
eV/atom
Formation energy
-1.8451
eV/atom
Corrected total energy
-298.4083
eV
Raw total energy
-280.1487
eV
Electronic Structure
Indirect band gap
2.4046
eV
Direct band gap
2.4067
eV
DOS at Fermi level
0.0000
Total magnetisation
1.3256
μB
Additional Information
Prototype ID
A4B13C14_5_spg14
Decomposition
K3GaO3 K8Ga2O7
Computed at
2024-11-08 14:39:10.909518
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: agm008015703).
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 agm008015703
data_agm008015703
_cell_length_a 29.68808
_cell_length_b 6.76438
_cell_length_c 6.76064
_cell_angle_alpha 60.72150
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1184.24126
_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 0.78012 0.94817 0.26820 1.00000
K2 K 0.71988 0.44817 0.26820 1.00000
K3 K 0.99905 0.04081 0.72952 1.00000
K4 K 0.72844 0.55546 0.71567 1.00000
K5 K 0.54865 0.99800 0.85538 1.00000
K6 K 0.88902 0.95750 0.26045 1.00000
K7 K 0.49905 0.45919 0.27048 1.00000
K8 K 0.04865 0.50200 0.14462 1.00000
K9 K 0.38677 0.45806 0.28135 1.00000
K10 K 0.28012 0.55183 0.73180 1.00000
K11 K 0.88677 0.04194 0.71865 1.00000
K12 K 0.34919 0.99779 0.87842 1.00000
K13 K 0.45135 0.00200 0.14462 1.00000
K14 K 0.38902 0.54250 0.73955 1.00000
K15 K 0.22844 0.94454 0.28433 1.00000
K16 K 0.00095 0.95919 0.27048 1.00000
K17 K 0.50095 0.54081 0.72952 1.00000
K18 K 0.61098 0.45750 0.26045 1.00000
K19 K 0.84919 0.50221 0.12158 1.00000
K20 K 0.27156 0.44454 0.28433 1.00000
K21 K 0.95135 0.49800 0.85538 1.00000
K22 K 0.11323 0.95806 0.28135 1.00000
K23 K 0.11098 0.04250 0.73955 1.00000
K24 K 0.15081 0.49779 0.87842 1.00000
K25 K 0.21988 0.05183 0.73180 1.00000
K26 K 0.77156 0.05546 0.71567 1.00000
K27 K 0.65081 0.00221 0.12158 1.00000
K28 K 0.61323 0.54194 0.71865 1.00000
Ga1 Ga 0.66363 0.99930 0.64262 1.00000
Ga2 Ga 0.05472 0.50062 0.65365 1.00000
Ga3 Ga 0.33637 0.00070 0.35738 1.00000
Ga4 Ga 0.44528 0.00062 0.65365 1.00000
Ga5 Ga 0.94528 0.49938 0.34635 1.00000
Ga6 Ga 0.83637 0.49930 0.64262 1.00000
Ga7 Ga 0.55472 0.99938 0.34635 1.00000
Ga8 Ga 0.16363 0.50070 0.35738 1.00000
O1 O 0.32917 0.26734 0.07752 1.00000
O2 O 0.82815 0.76631 0.66162 1.00000
O3 O 0.39768 0.99844 0.46108 1.00000
O4 O 0.05731 0.23586 0.93396 1.00000
O5 O 0.89768 0.50156 0.53892 1.00000
O6 O 0.79470 0.50114 0.43030 1.00000
O7 O 0.05723 0.76757 0.66964 1.00000
O8 O 0.29470 0.99886 0.56970 1.00000
O9 O 0.55731 0.26414 0.06604 1.00000
O10 O 0.67185 0.26631 0.66162 1.00000
O11 O 0.44277 0.26757 0.66964 1.00000
O12 O 0.94269 0.76414 0.06604 1.00000
O13 O 0.55723 0.73243 0.33036 1.00000
O14 O 0.82917 0.23266 0.92248 1.00000
O15 O 0.44269 0.73586 0.93396 1.00000
O16 O 0.10232 0.49844 0.46108 1.00000
O17 O 0.67083 0.73266 0.92248 1.00000
O18 O 0.00000 0.50000 0.50000 1.00000
O19 O 0.17083 0.76734 0.07752 1.00000
O20 O 0.17185 0.23369 0.33838 1.00000
O21 O 0.70530 0.00114 0.43030 1.00000
O22 O 0.60232 0.00156 0.53892 1.00000
O23 O 0.94277 0.23243 0.33036 1.00000
O24 O 0.50000 0.00000 0.50000 1.00000
O25 O 0.20530 0.49886 0.56970 1.00000
O26 O 0.32815 0.73369 0.33838 1.00000
