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KB5H2O9

Alexandria ALEX

Alex-ID: agm005238591 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
KB5H2O9
Alex-ID
agm005238591
Elements
4
Sites
68
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
776.61
ų
Cell a
7.9832
Å
Cell b
8.9808
Å
Cell c
10.9620
Å
α angle
90.00
°
β angle
98.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KB5H2O9
K
4.00 · 5.9%
B
20.00 · 29.4%
H
8.00 · 11.8%
O
36.00 · 52.9%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-2.5850
eV/atom
Corrected total energy
-518.1541
eV
Raw total energy
-492.8717
eV

Electronic Structure

Indirect band gap
5.8190
eV
Direct band gap
5.8800
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5D9_17_spg14

Decomposition

KB5O8 KB5(H2O5)2

Computed at

2024-10-04 21:49:54

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: agm005238591).

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 agm005238591
data_agm005238591
_cell_length_a     7.98322
_cell_length_b     8.98079
_cell_length_c     10.96198
_cell_angle_alpha  90.00000
_cell_angle_beta   98.83299
_cell_angle_gamma  90.00000
_cell_volume       776.60560
_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 0.87754 0.41927 0.23440 1.00000
  K2 K 0.62246 0.91927 0.26560 1.00000
  K3 K 0.12246 0.58073 0.76560 1.00000
  K4 K 0.37754 0.08073 0.73440 1.00000
  B1 B 0.38173 0.15711 0.42681 1.00000
  B2 B 0.11827 0.65711 0.07319 1.00000
  B3 B 0.61827 0.84289 0.57319 1.00000
  B4 B 0.88173 0.34289 0.92681 1.00000
  B5 B 0.59015 0.34995 0.47148 1.00000
  B6 B 0.90985 0.84995 0.02852 1.00000
  B7 B 0.40985 0.65005 0.52852 1.00000
  B8 B 0.09015 0.15005 0.97148 1.00000
  B9 B 0.51345 0.24591 0.03577 1.00000
  B10 B 0.98655 0.74591 0.46423 1.00000
  B11 B 0.48655 0.75409 0.96423 1.00000
  B12 B 0.01345 0.25409 0.53577 1.00000
  B13 B 0.47507 0.29685 0.25277 1.00000
  B14 B 0.02493 0.79685 0.24723 1.00000
  B15 B 0.52493 0.70315 0.74723 1.00000
  B16 B 0.97507 0.20315 0.75277 1.00000
  B17 B 0.18040 0.93773 0.42390 1.00000
  B18 B 0.31960 0.43773 0.07610 1.00000
  B19 B 0.81960 0.06227 0.57610 1.00000
  B20 B 0.68040 0.56227 0.92390 1.00000
  H1 H 0.66044 0.08627 0.97156 1.00000
  H2 H 0.83956 0.58627 0.52844 1.00000
  H3 H 0.33956 0.91373 0.02844 1.00000
  H4 H 0.16044 0.41373 0.47156 1.00000
  H5 H 0.69183 0.42390 0.64252 1.00000
  H6 H 0.80817 0.92390 0.85748 1.00000
  H7 H 0.30817 0.57610 0.35748 1.00000
  H8 H 0.19183 0.07610 0.14252 1.00000
  O1 O 0.59837 0.36721 0.34953 1.00000
  O2 O 0.90163 0.86721 0.15047 1.00000
  O3 O 0.40163 0.63279 0.65047 1.00000
  O4 O 0.09837 0.13279 0.84953 1.00000
  O5 O 0.38133 0.17408 0.30413 1.00000
  O6 O 0.11867 0.67408 0.19587 1.00000
  O7 O 0.61867 0.82592 0.69587 1.00000
  O8 O 0.88133 0.32592 0.80413 1.00000
  O9 O 0.48240 0.24594 0.51436 1.00000
  O10 O 0.01760 0.74594 0.98564 1.00000
  O11 O 0.51760 0.75406 0.48564 1.00000
  O12 O 0.98240 0.25406 0.01436 1.00000
  O13 O 0.39152 0.35249 0.99134 1.00000
  O14 O 0.10848 0.85249 0.50866 1.00000
  O15 O 0.60848 0.64751 0.00866 1.00000
  O16 O 0.89152 0.14751 0.49134 1.00000
  O17 O 0.29168 0.04720 0.47747 1.00000
  O18 O 0.20832 0.54720 0.02253 1.00000
  O19 O 0.70832 0.95280 0.52253 1.00000
  O20 O 0.79168 0.45280 0.97747 1.00000
  O21 O 0.56895 0.22954 0.15939 1.00000
  O22 O 0.93105 0.72954 0.34061 1.00000
  O23 O 0.43105 0.77046 0.84061 1.00000
  O24 O 0.06895 0.27046 0.65939 1.00000
  O25 O 0.57312 0.16285 0.94636 1.00000
  O26 O 0.92688 0.66285 0.55364 1.00000
  O27 O 0.42688 0.83715 0.05364 1.00000
  O28 O 0.07312 0.33715 0.44636 1.00000
  O29 O 0.35346 0.41240 0.19887 1.00000
  O30 O 0.14654 0.91240 0.30113 1.00000
  O31 O 0.64654 0.58760 0.80113 1.00000
  O32 O 0.85346 0.08760 0.69887 1.00000
  O33 O 0.69519 0.43776 0.55413 1.00000
  O34 O 0.80481 0.93776 0.94587 1.00000
  O35 O 0.30481 0.56224 0.44587 1.00000
  O36 O 0.19519 0.06224 0.05413 1.00000
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