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KB3O5

Alexandria ALEX

Alex-ID: agm005236608 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
KB3O5
Alex-ID
agm005236608
Elements
3
Sites
108
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,361.75
ų
Cell a
6.7301
Å
Cell b
9.4967
Å
Cell c
21.3619
Å
α angle
85.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KB3O5
K
12.00 · 11.1%
B
36.00 · 33.3%
O
60.00 · 55.6%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-2.8169
eV/atom
Corrected total energy
-855.3345
eV
Raw total energy
-813.1971
eV

Electronic Structure

Indirect band gap
5.2284
eV
Direct band gap
5.2284
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_108_spg14

Decomposition

K2B4O7 K5B19O31

Computed at

2023-03-17 11:09:44.243803

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: agm005236608).

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 agm005236608
data_agm005236608
_cell_length_a     6.73013
_cell_length_b     9.49672
_cell_length_c     21.36194
_cell_angle_alpha  85.85216
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1361.75377
_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 0.79910 0.23478 0.96238 1.00000
  K2 K 0.18474 0.59416 0.88389 1.00000
  K3 K 0.81526 0.40584 0.11611 1.00000
  K4 K 0.70090 0.23478 0.46238 1.00000
  K5 K 0.29910 0.76522 0.53762 1.00000
  K6 K 0.03180 0.07102 0.74065 1.00000
  K7 K 0.53180 0.92898 0.75935 1.00000
  K8 K 0.68474 0.40584 0.61611 1.00000
  K9 K 0.20090 0.76522 0.03762 1.00000
  K10 K 0.96820 0.92898 0.25935 1.00000
  K11 K 0.31526 0.59416 0.38389 1.00000
  K12 K 0.46820 0.07102 0.24065 1.00000
  B1 B 0.74920 0.67278 0.46234 1.00000
  B2 B 0.42423 0.20180 0.83343 1.00000
  B3 B 0.99093 0.58190 0.27907 1.00000
  B4 B 0.29088 0.48331 0.12843 1.00000
  B5 B 0.49200 0.14455 0.08014 1.00000
  B6 B 0.29624 0.01794 0.38783 1.00000
  B7 B 0.36169 0.10612 0.60108 1.00000
  B8 B 0.79624 0.98206 0.11217 1.00000
  B9 B 0.13831 0.10612 0.10108 1.00000
  B10 B 0.63831 0.89388 0.39892 1.00000
  B11 B 0.80284 0.35542 0.28444 1.00000
  B12 B 0.00907 0.41810 0.72093 1.00000
  B13 B 0.30284 0.64458 0.21556 1.00000
  B14 B 0.69716 0.35542 0.78444 1.00000
  B15 B 0.20376 0.01794 0.88783 1.00000
  B16 B 0.50907 0.58190 0.77907 1.00000
  B17 B 0.20912 0.48331 0.62843 1.00000
  B18 B 0.75080 0.67278 0.96234 1.00000
  B19 B 0.50800 0.85545 0.91986 1.00000
  B20 B 0.57577 0.79820 0.16657 1.00000
  B21 B 0.00800 0.14455 0.58014 1.00000
  B22 B 0.70912 0.51669 0.87157 1.00000
  B23 B 0.92423 0.79820 0.66657 1.00000
  B24 B 0.25770 0.25543 0.92954 1.00000
  B25 B 0.79088 0.51669 0.37157 1.00000
  B26 B 0.24230 0.25543 0.42954 1.00000
  B27 B 0.49093 0.41810 0.22093 1.00000
  B28 B 0.70376 0.98206 0.61217 1.00000
  B29 B 0.19716 0.64458 0.71556 1.00000
  B30 B 0.75770 0.74457 0.57046 1.00000
  B31 B 0.86169 0.89388 0.89892 1.00000
  B32 B 0.99200 0.85545 0.41986 1.00000
  B33 B 0.74230 0.74457 0.07046 1.00000
  B34 B 0.25080 0.32722 0.53766 1.00000
  B35 B 0.24920 0.32722 0.03766 1.00000
  B36 B 0.07577 0.20180 0.33342 1.00000
  O1 O 0.66123 0.93646 0.89062 1.00000
  O2 O 0.92863 0.46620 0.25107 1.00000
  O3 O 0.50062 0.02045 0.63112 1.00000
  O4 O 0.26992 0.60379 0.65407 1.00000
  O5 O 0.42863 0.53380 0.24893 1.00000
  O6 O 0.76858 0.53938 0.93134 1.00000
  O7 O 0.23142 0.46062 0.06866 1.00000
  O8 O 0.58952 0.61546 0.83715 1.00000
  O9 O 0.36496 0.67477 0.75695 1.00000
  O10 O 0.99938 0.02045 0.13112 1.00000
  O11 O 0.57659 0.22362 0.79217 1.00000
  O12 O 0.00062 0.97955 0.86888 1.00000
  O13 O 0.81475 0.87897 0.06340 1.00000
  O14 O 0.83877 0.93646 0.39062 1.00000
  O15 O 0.08952 0.38454 0.66285 1.00000
  O16 O 0.41048 0.38454 0.16285 1.00000
  O17 O 0.81236 0.10792 0.58622 1.00000
  O18 O 0.61916 0.70233 0.12133 1.00000
  O19 O 0.92341 0.22362 0.29217 1.00000
  O20 O 0.13504 0.67477 0.25695 1.00000
  O21 O 0.73142 0.53938 0.43134 1.00000
  O22 O 0.31236 0.89208 0.91378 1.00000
  O23 O 0.07659 0.77638 0.70783 1.00000
  O24 O 0.40535 0.22855 0.56639 1.00000
  O25 O 0.18525 0.12103 0.93660 1.00000
  O26 O 0.69271 0.91730 0.16894 1.00000
  O27 O 0.68764 0.10792 0.08622 1.00000
  O28 O 0.18764 0.89208 0.41378 1.00000
  O29 O 0.20952 0.35658 0.96997 1.00000
  O30 O 0.09465 0.22855 0.06639 1.00000
  O31 O 0.68525 0.87897 0.56340 1.00000
  O32 O 0.49938 0.97955 0.36888 1.00000
  O33 O 0.79048 0.64342 0.03003 1.00000
  O34 O 0.42341 0.77638 0.20783 1.00000
  O35 O 0.70952 0.64342 0.53003 1.00000
  O36 O 0.88084 0.70233 0.62133 1.00000
  O37 O 0.19271 0.08270 0.33106 1.00000
  O38 O 0.33877 0.06354 0.10938 1.00000
  O39 O 0.54894 0.73478 0.95645 1.00000
  O40 O 0.29048 0.35658 0.46997 1.00000
  O41 O 0.23008 0.60379 0.15407 1.00000
  O42 O 0.91048 0.61546 0.33715 1.00000
  O43 O 0.76992 0.39621 0.84593 1.00000
  O44 O 0.38084 0.29767 0.87867 1.00000
  O45 O 0.57137 0.46620 0.75107 1.00000
  O46 O 0.26858 0.46062 0.56866 1.00000
  O47 O 0.04894 0.26522 0.54355 1.00000
  O48 O 0.59465 0.77145 0.43361 1.00000
  O49 O 0.73008 0.39621 0.34593 1.00000
  O50 O 0.95106 0.73478 0.45645 1.00000
  O51 O 0.80729 0.91730 0.66894 1.00000
  O52 O 0.07137 0.53380 0.74893 1.00000
  O53 O 0.16123 0.06354 0.60938 1.00000
  O54 O 0.11916 0.29767 0.37867 1.00000
  O55 O 0.45106 0.26522 0.04355 1.00000
  O56 O 0.63504 0.32523 0.24305 1.00000
  O57 O 0.30729 0.08270 0.83106 1.00000
  O58 O 0.31475 0.12103 0.43660 1.00000
  O59 O 0.86496 0.32523 0.74305 1.00000
  O60 O 0.90535 0.77145 0.93361 1.00000
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