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HEAS Data Platform · Materials Science Database

KB5O8

Alexandria ALEX

Alex-ID: agm005223110 · Space group: Pbca (#61)

Alexandria Database API

Basic Information

Formula
KB5O8
Alex-ID
agm005223110
Elements
3
Sites
112
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
1,404.02
ų
Cell a
7.8146
Å
Cell b
12.6615
Å
Cell c
14.1899
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KB5O8
K
8.00 · 7.1%
B
40.00 · 35.7%
O
64.00 · 57.1%

Energy & Stability

Energy above hull
0.1825
eV/atom
Formation energy
-2.6633
eV/atom
Corrected total energy
-891.5312
eV
Raw total energy
-846.5847
eV

Electronic Structure

Indirect band gap
4.7851
eV
Direct band gap
4.8499
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_91_spg61

Decomposition

KB5O8

Computed at

2023-04-29 05:24:49.255659

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: agm005223110).

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 agm005223110
data_agm005223110
_cell_length_a     7.81463
_cell_length_b     12.66150
_cell_length_c     14.18987
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1404.01534
_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 0.42797 0.90487 0.77227 1.00000
  K2 K 0.57203 0.09513 0.22773 1.00000
  K3 K 0.92797 0.90487 0.72773 1.00000
  K4 K 0.07203 0.09513 0.27227 1.00000
  K5 K 0.07203 0.40487 0.77227 1.00000
  K6 K 0.57203 0.40487 0.72773 1.00000
  K7 K 0.92797 0.59513 0.22773 1.00000
  K8 K 0.42797 0.59513 0.27227 1.00000
  B1 B 0.60092 0.03456 0.60237 1.00000
  B2 B 0.36845 0.78682 0.00667 1.00000
  B3 B 0.77719 0.45751 0.44265 1.00000
  B4 B 0.65570 0.85662 0.95099 1.00000
  B5 B 0.34430 0.35662 0.54901 1.00000
  B6 B 0.76384 0.33128 0.20210 1.00000
  B7 B 0.86845 0.78682 0.49333 1.00000
  B8 B 0.76384 0.16872 0.70210 1.00000
  B9 B 0.22281 0.95751 0.05735 1.00000
  B10 B 0.72281 0.54249 0.94265 1.00000
  B11 B 0.65570 0.64338 0.45099 1.00000
  B12 B 0.39908 0.96544 0.39763 1.00000
  B13 B 0.34430 0.14338 0.04901 1.00000
  B14 B 0.60092 0.46544 0.10237 1.00000
  B15 B 0.13155 0.21318 0.50667 1.00000
  B16 B 0.36845 0.71318 0.50667 1.00000
  B17 B 0.84430 0.14338 0.45099 1.00000
  B18 B 0.89908 0.96544 0.10237 1.00000
  B19 B 0.84430 0.35662 0.95099 1.00000
  B20 B 0.27719 0.04249 0.55735 1.00000
  B21 B 0.26384 0.16872 0.79790 1.00000
  B22 B 0.10092 0.46544 0.39763 1.00000
  B23 B 0.27719 0.45751 0.05735 1.00000
  B24 B 0.89908 0.53456 0.60237 1.00000
  B25 B 0.72281 0.95751 0.44265 1.00000
  B26 B 0.15570 0.64338 0.04901 1.00000
  B27 B 0.15570 0.85662 0.54901 1.00000
  B28 B 0.10092 0.03456 0.89763 1.00000
  B29 B 0.26384 0.33128 0.29790 1.00000
  B30 B 0.77719 0.04249 0.94265 1.00000
  B31 B 0.23616 0.66872 0.79790 1.00000
  B32 B 0.23616 0.83128 0.29790 1.00000
  B33 B 0.73616 0.66872 0.70210 1.00000
  B34 B 0.86845 0.71318 0.99333 1.00000
  B35 B 0.13155 0.28682 0.00667 1.00000
  B36 B 0.63155 0.28682 0.49333 1.00000
  B37 B 0.63155 0.21318 0.99333 1.00000
  B38 B 0.22281 0.54249 0.55735 1.00000
  B39 B 0.73616 0.83128 0.20210 1.00000
  B40 B 0.39908 0.53456 0.89763 1.00000
  O1 O 0.81836 0.85959 0.42922 1.00000
  O2 O 0.50358 0.80103 0.94467 1.00000
  O3 O 0.81330 0.47077 0.54365 1.00000
  O4 O 0.79235 0.57504 0.68151 1.00000
  O5 O 0.29235 0.57504 0.81849 1.00000
  O6 O 0.17965 0.74230 0.27885 1.00000
  O7 O 0.93324 0.04902 0.88277 1.00000
  O8 O 0.99642 0.19897 0.44467 1.00000
  O9 O 0.99642 0.30103 0.94467 1.00000
  O10 O 0.18670 0.52923 0.45635 1.00000
  O11 O 0.20765 0.07504 0.81849 1.00000
  O12 O 0.29384 0.68714 0.00063 1.00000
  O13 O 0.67024 0.54797 0.40817 1.00000
  O14 O 0.81836 0.64041 0.92922 1.00000
  O15 O 0.00358 0.80103 0.55533 1.00000
  O16 O 0.17024 0.54797 0.09183 1.00000
  O17 O 0.79384 0.68714 0.49937 1.00000
  O18 O 0.18164 0.14041 0.57078 1.00000
  O19 O 0.82035 0.25770 0.72115 1.00000
  O20 O 0.82035 0.24230 0.22115 1.00000
  O21 O 0.06676 0.54902 0.61723 1.00000
  O22 O 0.67024 0.95203 0.90817 1.00000
  O23 O 0.31330 0.47077 0.95635 1.00000
  O24 O 0.32976 0.04797 0.09183 1.00000
  O25 O 0.68670 0.97077 0.54365 1.00000
  O26 O 0.67965 0.74230 0.22115 1.00000
  O27 O 0.29384 0.81286 0.50063 1.00000
  O28 O 0.81330 0.02923 0.04365 1.00000
  O29 O 0.20616 0.18714 0.00063 1.00000
  O30 O 0.68164 0.14041 0.92922 1.00000
  O31 O 0.17965 0.75770 0.77885 1.00000
  O32 O 0.56676 0.95098 0.38277 1.00000
  O33 O 0.18164 0.35959 0.07078 1.00000
  O34 O 0.67965 0.75770 0.72115 1.00000
  O35 O 0.32035 0.25770 0.77885 1.00000
  O36 O 0.32976 0.45203 0.59183 1.00000
  O37 O 0.32035 0.24230 0.27885 1.00000
  O38 O 0.70765 0.07504 0.68151 1.00000
  O39 O 0.20765 0.42496 0.31849 1.00000
  O40 O 0.17024 0.95203 0.59183 1.00000
  O41 O 0.79384 0.81286 0.99937 1.00000
  O42 O 0.31330 0.02923 0.45635 1.00000
  O43 O 0.49642 0.19897 0.05533 1.00000
  O44 O 0.43324 0.04902 0.61723 1.00000
  O45 O 0.18670 0.97077 0.95635 1.00000
  O46 O 0.70616 0.31286 0.99937 1.00000
  O47 O 0.00358 0.69897 0.05533 1.00000
  O48 O 0.70765 0.42496 0.18151 1.00000
  O49 O 0.82976 0.04797 0.40817 1.00000
  O50 O 0.31836 0.64041 0.57078 1.00000
  O51 O 0.56676 0.54902 0.88277 1.00000
  O52 O 0.49642 0.30103 0.55533 1.00000
  O53 O 0.68164 0.35959 0.42922 1.00000
  O54 O 0.79235 0.92496 0.18151 1.00000
  O55 O 0.29235 0.92496 0.31849 1.00000
  O56 O 0.20616 0.31286 0.50063 1.00000
  O57 O 0.68670 0.52923 0.04365 1.00000
  O58 O 0.31836 0.85959 0.07078 1.00000
  O59 O 0.43324 0.45098 0.11723 1.00000
  O60 O 0.82976 0.45203 0.90817 1.00000
  O61 O 0.06676 0.95098 0.11723 1.00000
  O62 O 0.93324 0.45098 0.38277 1.00000
  O63 O 0.50358 0.69897 0.44467 1.00000
  O64 O 0.70616 0.18714 0.49937 1.00000
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