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HEAS Data Platform · Materials Science Database

K2B4H8O11

Alexandria ALEX

Alex-ID: agm005261653 · Space group: P2_12_12_1 (#19)

Alexandria Database API

Basic Information

Formula
K2B4H8O11
Alex-ID
agm005261653
Elements
4
Sites
100
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
1,070.41
ų
Cell a
6.9587
Å
Cell b
11.8429
Å
Cell c
12.9886
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2B4H8O11
K
8.00 · 8.0%
B
16.00 · 16.0%
H
32.00 · 32.0%
O
44.00 · 44.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1131
eV/atom
Corrected total energy
-648.8016
eV
Raw total energy
-617.9009
eV

Electronic Structure

Indirect band gap
5.2668
eV
Direct band gap
5.2738
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

A2B4C8D11_1_spg19

Decomposition

K2B4H8O11

Computed at

2023-04-29 18:29:59.479222

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: agm005261653).

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 agm005261653
data_agm005261653
_cell_length_a     6.95871
_cell_length_b     11.84294
_cell_length_c     12.98860
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1070.41105
_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 0.02912 0.08352 0.61249 1.00000
  K2 K 0.25929 0.65692 0.54173 1.00000
  K3 K 0.75929 0.84308 0.45827 1.00000
  K4 K 0.52912 0.41648 0.38751 1.00000
  K5 K 0.47088 0.91648 0.11249 1.00000
  K6 K 0.24071 0.34308 0.04173 1.00000
  K7 K 0.74071 0.15692 0.95827 1.00000
  K8 K 0.97088 0.58352 0.88751 1.00000
  B1 B 0.62399 0.83329 0.70648 1.00000
  B2 B 0.58786 0.03986 0.69644 1.00000
  B3 B 0.53719 0.43051 0.65345 1.00000
  B4 B 0.21317 0.35093 0.62285 1.00000
  B5 B 0.71317 0.14907 0.37715 1.00000
  B6 B 0.03719 0.06949 0.34655 1.00000
  B7 B 0.08786 0.46014 0.30356 1.00000
  B8 B 0.12399 0.66671 0.29352 1.00000
  B9 B 0.87601 0.16671 0.20648 1.00000
  B10 B 0.91214 0.96014 0.19644 1.00000
  B11 B 0.96281 0.56949 0.15345 1.00000
  B12 B 0.28683 0.64907 0.12285 1.00000
  B13 B 0.78683 0.85093 0.87715 1.00000
  B14 B 0.46281 0.93051 0.84655 1.00000
  B15 B 0.41214 0.53986 0.80356 1.00000
  B16 B 0.37601 0.33329 0.79352 1.00000
  H1 H 0.01332 0.84131 0.70113 1.00000
  H2 H 0.58933 0.21362 0.67962 1.00000
  H3 H 0.23823 0.85274 0.69466 1.00000
  H4 H 0.58718 0.67021 0.66139 1.00000
  H5 H 0.86923 0.54042 0.63849 1.00000
  H6 H 0.88842 0.66637 0.66888 1.00000
  H7 H 0.79820 0.38008 0.58968 1.00000
  H8 H 0.58307 0.15864 0.51395 1.00000
  H9 H 0.08307 0.34136 0.48605 1.00000
  H10 H 0.29820 0.11992 0.41032 1.00000
  H11 H 0.38842 0.83363 0.33112 1.00000
  H12 H 0.36923 0.95958 0.36151 1.00000
  H13 H 0.08718 0.82979 0.33861 1.00000
  H14 H 0.73823 0.64726 0.30534 1.00000
  H15 H 0.08933 0.28638 0.32038 1.00000
  H16 H 0.51332 0.65869 0.29887 1.00000
  H17 H 0.48668 0.15869 0.20113 1.00000
  H18 H 0.26177 0.14726 0.19466 1.00000
  H19 H 0.91067 0.78638 0.17962 1.00000
  H20 H 0.91282 0.32979 0.16139 1.00000
  H21 H 0.63077 0.45958 0.13849 1.00000
  H22 H 0.61158 0.33363 0.16888 1.00000
  H23 H 0.70180 0.61992 0.08968 1.00000
  H24 H 0.91693 0.84136 0.01395 1.00000
  H25 H 0.41693 0.65864 0.98605 1.00000
  H26 H 0.20180 0.88008 0.91032 1.00000
  H27 H 0.11158 0.16637 0.83112 1.00000
  H28 H 0.13077 0.04042 0.86151 1.00000
  H29 H 0.41282 0.17021 0.83861 1.00000
  H30 H 0.41067 0.71362 0.82038 1.00000
  H31 H 0.76177 0.35274 0.80534 1.00000
  H32 H 0.98668 0.34131 0.79887 1.00000
  O1 O 0.55193 0.33832 0.72890 1.00000
  O2 O 0.20476 0.31348 0.72322 1.00000
  O3 O 0.50481 0.54119 0.70971 1.00000
  O4 O 0.96264 0.59605 0.66786 1.00000
  O5 O 0.65348 0.94251 0.65152 1.00000
  O6 O 0.62177 0.14003 0.64332 1.00000
  O7 O 0.11917 0.85598 0.65203 1.00000
  O8 O 0.61563 0.74456 0.62959 1.00000
  O9 O 0.70819 0.44378 0.58940 1.00000
  O10 O 0.36498 0.41248 0.58509 1.00000
  O11 O 0.06040 0.32040 0.55949 1.00000
  O12 O 0.56040 0.17960 0.44051 1.00000
  O13 O 0.86498 0.08752 0.41491 1.00000
  O14 O 0.20819 0.05622 0.41060 1.00000
  O15 O 0.11563 0.75544 0.37041 1.00000
  O16 O 0.61917 0.64402 0.34797 1.00000
  O17 O 0.12177 0.35997 0.35668 1.00000
  O18 O 0.15348 0.55749 0.34848 1.00000
  O19 O 0.46264 0.90395 0.33214 1.00000
  O20 O 0.00481 0.95881 0.29029 1.00000
  O21 O 0.70476 0.18652 0.27678 1.00000
  O22 O 0.05193 0.16168 0.27110 1.00000
  O23 O 0.94807 0.66168 0.22890 1.00000
  O24 O 0.29524 0.68652 0.22322 1.00000
  O25 O 0.99519 0.45881 0.20971 1.00000
  O26 O 0.53736 0.40395 0.16786 1.00000
  O27 O 0.84652 0.05749 0.15152 1.00000
  O28 O 0.87823 0.85997 0.14332 1.00000
  O29 O 0.38083 0.14402 0.15203 1.00000
  O30 O 0.88437 0.25544 0.12959 1.00000
  O31 O 0.79181 0.55622 0.08940 1.00000
  O32 O 0.13502 0.58752 0.08509 1.00000
  O33 O 0.43960 0.67960 0.05949 1.00000
  O34 O 0.93960 0.82040 0.94051 1.00000
  O35 O 0.63502 0.91248 0.91491 1.00000
  O36 O 0.29181 0.94378 0.91060 1.00000
  O37 O 0.38437 0.24456 0.87041 1.00000
  O38 O 0.88083 0.35598 0.84797 1.00000
  O39 O 0.37823 0.64003 0.85668 1.00000
  O40 O 0.34652 0.44251 0.84848 1.00000
  O41 O 0.03736 0.09605 0.83214 1.00000
  O42 O 0.49519 0.04119 0.79029 1.00000
  O43 O 0.79524 0.81348 0.77678 1.00000
  O44 O 0.44807 0.83832 0.77110 1.00000
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