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HEAS Data Platform · Materials Science Database

K3InB8O15

Alexandria ALEX

Alex-ID: agm008967448 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
K3InB8O15
Alex-ID
agm008967448
Elements
4
Sites
108
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,612.36
ų
Cell a
11.7194
Å
Cell b
10.7675
Å
Cell c
12.7956
Å
α angle
86.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3InB8O15
K
12.00 · 11.1%
In
4.00 · 3.7%
B
32.00 · 29.6%
O
60.00 · 55.6%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-2.7150
eV/atom
Corrected total energy
-828.6925
eV
Raw total energy
-786.5551
eV

Electronic Structure

Indirect band gap
4.0671
eV
Direct band gap
4.0683
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8D15_0_spg14

Decomposition

K2B4O7 K5B19O31 InBO3

Computed at

2024-09-26 11:23:45.468823

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: agm008967448).

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 agm008967448
data_agm008967448
_cell_length_a     11.71944
_cell_length_b     10.76754
_cell_length_c     12.79556
_cell_angle_alpha  86.94009
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1612.36396
_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 0.87088 0.90455 0.06300 1.00000
  K2 K 0.37088 0.09545 0.43700 1.00000
  K3 K 0.62912 0.90455 0.56300 1.00000
  K4 K 0.40462 0.89695 0.12101 1.00000
  K5 K 0.63676 0.47334 0.79486 1.00000
  K6 K 0.13676 0.52666 0.70514 1.00000
  K7 K 0.12912 0.09545 0.93700 1.00000
  K8 K 0.59538 0.10305 0.87899 1.00000
  K9 K 0.90462 0.10305 0.37899 1.00000
  K10 K 0.36324 0.52666 0.20514 1.00000
  K11 K 0.09538 0.89695 0.62101 1.00000
  K12 K 0.86324 0.47334 0.29486 1.00000
  In1 In 0.33359 0.72739 0.46661 1.00000
  In2 In 0.16641 0.72739 0.96661 1.00000
  In3 In 0.66641 0.27261 0.53339 1.00000
  In4 In 0.83359 0.27261 0.03339 1.00000
  B1 B 0.09809 0.33197 0.52059 1.00000
  B2 B 0.29596 0.48220 0.90801 1.00000
  B3 B 0.84387 0.13332 0.63091 1.00000
  B4 B 0.63202 0.23812 0.29468 1.00000
  B5 B 0.65613 0.13332 0.13091 1.00000
  B6 B 0.90191 0.66803 0.47941 1.00000
  B7 B 0.93773 0.78180 0.84252 1.00000
  B8 B 0.56227 0.78180 0.34252 1.00000
  B9 B 0.43773 0.21820 0.65748 1.00000
  B10 B 0.24731 0.16862 0.72302 1.00000
  B11 B 0.87657 0.70309 0.66974 1.00000
  B12 B 0.03700 0.18754 0.68484 1.00000
  B13 B 0.70404 0.51780 0.09199 1.00000
  B14 B 0.79596 0.51780 0.59199 1.00000
  B15 B 0.25269 0.16862 0.22302 1.00000
  B16 B 0.59809 0.66803 0.97941 1.00000
  B17 B 0.74731 0.83138 0.77698 1.00000
  B18 B 0.12343 0.29691 0.33026 1.00000
  B19 B 0.96300 0.81246 0.31516 1.00000
  B20 B 0.40191 0.33197 0.02059 1.00000
  B21 B 0.34387 0.86668 0.86909 1.00000
  B22 B 0.86798 0.23812 0.79468 1.00000
  B23 B 0.13202 0.76188 0.20532 1.00000
  B24 B 0.36798 0.76188 0.70532 1.00000
  B25 B 0.06227 0.21820 0.15748 1.00000
  B26 B 0.75269 0.83138 0.27698 1.00000
  B27 B 0.37657 0.29691 0.83026 1.00000
  B28 B 0.53700 0.81246 0.81516 1.00000
  B29 B 0.46300 0.18754 0.18484 1.00000
  B30 B 0.62343 0.70309 0.16974 1.00000
  B31 B 0.20404 0.48220 0.40801 1.00000
  B32 B 0.15613 0.86668 0.36909 1.00000
  O1 O 0.83710 0.55746 0.49261 1.00000
  O2 O 0.82761 0.83129 0.85767 1.00000
  O3 O 0.56612 0.69738 0.87858 1.00000
  O4 O 0.03581 0.27572 0.24789 1.00000
  O5 O 0.17239 0.16871 0.14233 1.00000
  O6 O 0.72832 0.11343 0.04947 1.00000
  O7 O 0.27658 0.21414 0.81679 1.00000
  O8 O 0.22342 0.21414 0.31679 1.00000
  O9 O 0.46419 0.27572 0.74789 1.00000
  O10 O 0.22832 0.88657 0.45053 1.00000
  O11 O 0.14217 0.11527 0.70837 1.00000
  O12 O 0.77658 0.78586 0.68321 1.00000
  O13 O 0.21458 0.57178 0.89574 1.00000
  O14 O 0.29651 0.80952 0.78278 1.00000
  O15 O 0.45816 0.89333 0.87205 1.00000
  O16 O 0.67239 0.83129 0.35767 1.00000
  O17 O 0.96419 0.72428 0.75211 1.00000
  O18 O 0.54184 0.10667 0.12795 1.00000
  O19 O 0.07136 0.26660 0.43454 1.00000
  O20 O 0.35783 0.11527 0.20837 1.00000
  O21 O 0.01189 0.80135 0.92192 1.00000
  O22 O 0.16290 0.44254 0.50739 1.00000
  O23 O 0.33710 0.44254 0.00739 1.00000
  O24 O 0.68703 0.29192 0.37417 1.00000
  O25 O 0.85783 0.88473 0.29163 1.00000
  O26 O 0.42864 0.26660 0.93454 1.00000
  O27 O 0.95816 0.10667 0.62795 1.00000
  O28 O 0.98417 0.22602 0.78461 1.00000
  O29 O 0.53581 0.72428 0.25211 1.00000
  O30 O 0.48417 0.77398 0.71539 1.00000
  O31 O 0.93388 0.69738 0.37858 1.00000
  O32 O 0.04184 0.89333 0.37205 1.00000
  O33 O 0.64217 0.88473 0.79163 1.00000
  O34 O 0.06612 0.30262 0.62142 1.00000
  O35 O 0.01583 0.77398 0.21539 1.00000
  O36 O 0.51583 0.22602 0.28461 1.00000
  O37 O 0.16462 0.42591 0.32086 1.00000
  O38 O 0.92864 0.73340 0.56546 1.00000
  O39 O 0.70349 0.19048 0.21722 1.00000
  O40 O 0.32761 0.16871 0.64233 1.00000
  O41 O 0.31297 0.70808 0.62583 1.00000
  O42 O 0.98811 0.19865 0.07808 1.00000
  O43 O 0.77168 0.11343 0.54947 1.00000
  O44 O 0.43388 0.30262 0.12142 1.00000
  O45 O 0.51189 0.19865 0.57808 1.00000
  O46 O 0.20349 0.80952 0.28278 1.00000
  O47 O 0.57136 0.73340 0.06546 1.00000
  O48 O 0.72342 0.78586 0.18321 1.00000
  O49 O 0.81297 0.29192 0.87417 1.00000
  O50 O 0.27168 0.88657 0.95053 1.00000
  O51 O 0.83538 0.57409 0.67914 1.00000
  O52 O 0.18703 0.70808 0.12583 1.00000
  O53 O 0.66290 0.55746 0.99261 1.00000
  O54 O 0.66462 0.57409 0.17914 1.00000
  O55 O 0.48811 0.80135 0.42192 1.00000
  O56 O 0.78542 0.42822 0.10426 1.00000
  O57 O 0.71458 0.42822 0.60426 1.00000
  O58 O 0.79651 0.19048 0.71722 1.00000
  O59 O 0.33538 0.42591 0.82086 1.00000
  O60 O 0.28542 0.57178 0.39574 1.00000
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