K2GaB5(H4O7)2
Alexandria ALEXAlex-ID: agm005258591 · Space group: C222_1 (#20)
Basic Information
Formula
K2GaB5(H4O7)2
Alex-ID
agm005258591
Elements
5
Sites
60
Space group
C222_1 (#20)
Crystal system
orthorhombic
Volume
688.80
ų
Cell a
7.0278
Å
Cell b
7.0278
Å
Cell c
13.9636
Å
α angle
90.00
°
β angle
90.00
°
γ angle
87.12
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2GaB5(H4O7)2
K
4.00 · 6.7%
Ga
2.00 · 3.3%
B
10.00 · 16.7%
H
16.00 · 26.7%
O
28.00 · 46.7%
Energy & Stability
Energy above hull
0.0154
eV/atom
Formation energy
-2.1804
eV/atom
Corrected total energy
-398.7313
eV
Raw total energy
-379.0671
eV
Electronic Structure
Indirect band gap
4.8807
eV
Direct band gap
4.8807
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C5D8E14_1_spg20
Decomposition
GaHO2 K4B10H4O19 H2O
Computed at
2024-10-05 12:21:24
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: agm005258591).
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 agm005258591
data_agm005258591
_cell_length_a 7.02784
_cell_length_b 7.02784
_cell_length_c 13.96362
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 87.11605
_cell_volume 688.79715
_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 0.07156 0.38550 0.13754 1.00000
K2 K 0.61450 0.92844 0.86246 1.00000
K3 K 0.92844 0.61450 0.63754 1.00000
K4 K 0.38550 0.07156 0.36246 1.00000
Ga1 Ga 0.12772 0.87228 0.00000 1.00000
Ga2 Ga 0.87228 0.12772 0.50000 1.00000
B1 B 0.75379 0.79601 0.08167 1.00000
B2 B 0.20399 0.24621 0.91833 1.00000
B3 B 0.24621 0.20399 0.58167 1.00000
B4 B 0.79601 0.75379 0.41833 1.00000
B5 B 0.68756 0.68756 0.25000 1.00000
B6 B 0.31244 0.31244 0.75000 1.00000
B7 B 0.77353 0.42250 0.36659 1.00000
B8 B 0.57750 0.22647 0.63341 1.00000
B9 B 0.22647 0.57750 0.86659 1.00000
B10 B 0.42250 0.77353 0.13341 1.00000
H1 H 0.13791 0.55829 0.35040 1.00000
H2 H 0.44171 0.86209 0.64960 1.00000
H3 H 0.86209 0.44171 0.85040 1.00000
H4 H 0.55829 0.13791 0.14960 1.00000
H5 H 0.32440 0.58168 0.28907 1.00000
H6 H 0.41832 0.67560 0.71093 1.00000
H7 H 0.67560 0.41832 0.78907 1.00000
H8 H 0.58168 0.32440 0.21093 1.00000
H9 H 0.93045 0.05368 0.28612 1.00000
H10 H 0.94632 0.06955 0.71388 1.00000
H11 H 0.06955 0.94632 0.78612 1.00000
H12 H 0.05368 0.93045 0.21388 1.00000
H13 H 0.66368 0.41918 0.95245 1.00000
H14 H 0.58082 0.33632 0.04755 1.00000
H15 H 0.33632 0.58082 0.45245 1.00000
H16 H 0.41918 0.66368 0.54755 1.00000
O1 O 0.86978 0.83747 0.00800 1.00000
O2 O 0.16253 0.13022 0.99200 1.00000
O3 O 0.13022 0.16253 0.50800 1.00000
O4 O 0.83747 0.86978 0.49200 1.00000
O5 O 0.55590 0.82627 0.06491 1.00000
O6 O 0.17373 0.44410 0.93509 1.00000
O7 O 0.44410 0.17373 0.56491 1.00000
O8 O 0.82627 0.55590 0.43509 1.00000
O9 O 0.81439 0.72737 0.16918 1.00000
O10 O 0.27263 0.18561 0.83082 1.00000
O11 O 0.18561 0.27263 0.66918 1.00000
O12 O 0.72737 0.81439 0.33082 1.00000
O13 O 0.71891 0.48293 0.27622 1.00000
O14 O 0.51707 0.28109 0.72378 1.00000
O15 O 0.28109 0.51707 0.77622 1.00000
O16 O 0.48293 0.71891 0.22378 1.00000
O17 O 0.77645 0.23394 0.38746 1.00000
O18 O 0.76606 0.22355 0.61254 1.00000
O19 O 0.22355 0.76606 0.88746 1.00000
O20 O 0.23394 0.77645 0.11254 1.00000
O21 O 0.24947 0.48781 0.32475 1.00000
O22 O 0.51219 0.75053 0.67525 1.00000
O23 O 0.75053 0.51219 0.82475 1.00000
O24 O 0.48781 0.24947 0.17525 1.00000
O25 O 0.05034 0.05034 0.25000 1.00000
O26 O 0.94966 0.94966 0.75000 1.00000
O27 O 0.68242 0.31758 0.00000 1.00000
O28 O 0.31758 0.68242 0.50000 1.00000
