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HEAS Data Platform · Materials Science Database

K3GaB8O15

Alexandria ALEX

Alex-ID: agm008967397 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
K3GaB8O15
Alex-ID
agm008967397
Elements
4
Sites
108
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,553.31
ų
Cell a
11.5875
Å
Cell b
10.4744
Å
Cell c
12.8038
Å
α angle
88.27
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3GaB8O15
K
12.00 · 11.1%
Ga
4.00 · 3.7%
B
32.00 · 29.6%
O
60.00 · 55.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.7629
eV/atom
Corrected total energy
-834.8998
eV
Raw total energy
-792.7625
eV

Electronic Structure

Indirect band gap
4.8424
eV
Direct band gap
4.8465
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8D15_4_spg14

Decomposition

K3GaB8O15

Computed at

2024-09-15 00:13:31.217530

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: agm008967397).

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 agm008967397
data_agm008967397
_cell_length_a     11.58752
_cell_length_b     10.47439
_cell_length_c     12.80376
_cell_angle_alpha  88.26917
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1553.31092
_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 0.87201 0.39783 0.06627 1.00000
  K2 K 0.37201 0.60217 0.43373 1.00000
  K3 K 0.62799 0.39783 0.56627 1.00000
  K4 K 0.40264 0.39380 0.11018 1.00000
  K5 K 0.64294 0.96388 0.79172 1.00000
  K6 K 0.14294 0.03612 0.70828 1.00000
  K7 K 0.12799 0.60217 0.93373 1.00000
  K8 K 0.59736 0.60620 0.88982 1.00000
  K9 K 0.90264 0.60620 0.38982 1.00000
  K10 K 0.35706 0.03612 0.20828 1.00000
  K11 K 0.09736 0.39380 0.61018 1.00000
  K12 K 0.85706 0.96388 0.29172 1.00000
  Ga1 Ga 0.33601 0.23419 0.46576 1.00000
  Ga2 Ga 0.16399 0.23419 0.96576 1.00000
  Ga3 Ga 0.66399 0.76581 0.53424 1.00000
  Ga4 Ga 0.83601 0.76581 0.03424 1.00000
  B1 B 0.09914 0.84220 0.52085 1.00000
  B2 B 0.29676 0.99828 0.91074 1.00000
  B3 B 0.83762 0.63783 0.63885 1.00000
  B4 B 0.62500 0.73318 0.30591 1.00000
  B5 B 0.66238 0.63783 0.13885 1.00000
  B6 B 0.90086 0.15780 0.47915 1.00000
  B7 B 0.94353 0.27261 0.84393 1.00000
  B8 B 0.55647 0.27261 0.34393 1.00000
  B9 B 0.44353 0.72739 0.65607 1.00000
  B10 B 0.24976 0.67187 0.71635 1.00000
  B11 B 0.87553 0.19562 0.67008 1.00000
  B12 B 0.03776 0.69357 0.68112 1.00000
  B13 B 0.70324 0.00172 0.08926 1.00000
  B14 B 0.79676 0.00172 0.58926 1.00000
  B15 B 0.25024 0.67187 0.21635 1.00000
  B16 B 0.59914 0.15780 0.97915 1.00000
  B17 B 0.74976 0.32813 0.78365 1.00000
  B18 B 0.12447 0.80438 0.32992 1.00000
  B19 B 0.96224 0.30643 0.31888 1.00000
  B20 B 0.40086 0.84220 0.02085 1.00000
  B21 B 0.33762 0.36217 0.86115 1.00000
  B22 B 0.87500 0.73318 0.80591 1.00000
  B23 B 0.12500 0.26682 0.19409 1.00000
  B24 B 0.37500 0.26682 0.69409 1.00000
  B25 B 0.05647 0.72739 0.15607 1.00000
  B26 B 0.75024 0.32813 0.28365 1.00000
  B27 B 0.37553 0.80438 0.82992 1.00000
  B28 B 0.53776 0.30643 0.81888 1.00000
  B29 B 0.46224 0.69357 0.18112 1.00000
  B30 B 0.62447 0.19562 0.17008 1.00000
  B31 B 0.20324 0.99828 0.41074 1.00000
  B32 B 0.16238 0.36217 0.36115 1.00000
  O1 O 0.83749 0.04295 0.49089 1.00000
  O2 O 0.83365 0.32640 0.86216 1.00000
  O3 O 0.56689 0.18743 0.87893 1.00000
  O4 O 0.03309 0.78405 0.24919 1.00000
  O5 O 0.16635 0.67360 0.13784 1.00000
  O6 O 0.74047 0.62234 0.05964 1.00000
  O7 O 0.27583 0.71875 0.81175 1.00000
  O8 O 0.22417 0.71875 0.31175 1.00000
  O9 O 0.46691 0.78405 0.74919 1.00000
  O10 O 0.24047 0.37766 0.44036 1.00000
  O11 O 0.14432 0.61709 0.69690 1.00000
  O12 O 0.77583 0.28125 0.68825 1.00000
  O13 O 0.21885 0.09490 0.89949 1.00000
  O14 O 0.29684 0.31872 0.76567 1.00000
  O15 O 0.45319 0.38480 0.87593 1.00000
  O16 O 0.66635 0.32640 0.36216 1.00000
  O17 O 0.96691 0.21595 0.75081 1.00000
  O18 O 0.54681 0.61520 0.12407 1.00000
  O19 O 0.07463 0.77265 0.43437 1.00000
  O20 O 0.35568 0.61709 0.19690 1.00000
  O21 O 0.01942 0.28724 0.92384 1.00000
  O22 O 0.16251 0.95705 0.50911 1.00000
  O23 O 0.33749 0.95705 0.00911 1.00000
  O24 O 0.67391 0.78381 0.39199 1.00000
  O25 O 0.85568 0.38291 0.30310 1.00000
  O26 O 0.42537 0.77265 0.93437 1.00000
  O27 O 0.95319 0.61520 0.62407 1.00000
  O28 O 0.99093 0.73114 0.78455 1.00000
  O29 O 0.53309 0.21595 0.25081 1.00000
  O30 O 0.49093 0.26886 0.71545 1.00000
  O31 O 0.93311 0.18743 0.37893 1.00000
  O32 O 0.04681 0.38480 0.37593 1.00000
  O33 O 0.64432 0.38291 0.80310 1.00000
  O34 O 0.06689 0.81257 0.62107 1.00000
  O35 O 0.00907 0.26886 0.21545 1.00000
  O36 O 0.50907 0.73114 0.28455 1.00000
  O37 O 0.16704 0.93674 0.32301 1.00000
  O38 O 0.92537 0.22735 0.56563 1.00000
  O39 O 0.70316 0.68128 0.23433 1.00000
  O40 O 0.33365 0.67360 0.63784 1.00000
  O41 O 0.32609 0.21619 0.60801 1.00000
  O42 O 0.98058 0.71276 0.07616 1.00000
  O43 O 0.75953 0.62234 0.55964 1.00000
  O44 O 0.43311 0.81257 0.12107 1.00000
  O45 O 0.51942 0.71276 0.57616 1.00000
  O46 O 0.20316 0.31872 0.26567 1.00000
  O47 O 0.57463 0.22735 0.06563 1.00000
  O48 O 0.72417 0.28125 0.18825 1.00000
  O49 O 0.82609 0.78381 0.89199 1.00000
  O50 O 0.25953 0.37766 0.94036 1.00000
  O51 O 0.83296 0.06326 0.67699 1.00000
  O52 O 0.17391 0.21619 0.10801 1.00000
  O53 O 0.66251 0.04295 0.99089 1.00000
  O54 O 0.66704 0.06326 0.17699 1.00000
  O55 O 0.48058 0.28724 0.42384 1.00000
  O56 O 0.78115 0.90510 0.10051 1.00000
  O57 O 0.71885 0.90510 0.60051 1.00000
  O58 O 0.79684 0.68128 0.73433 1.00000
  O59 O 0.33296 0.93674 0.82301 1.00000
  O60 O 0.28115 0.09490 0.39949 1.00000
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