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K4B2O5

Alexandria ALEX

Alex-ID: agm005656788 · Space group: Cm (#8)

Basic Information

Formula
K4B2O5
Alex-ID
agm005656788
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
190.67
ų
Cell a
5.4552
Å
Cell b
5.4552
Å
Cell c
7.1557
Å
α angle
77.49
°
β angle
77.49
°
γ angle
68.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4B2O5
K
4.00 · 36.4%
B
2.00 · 18.2%
O
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-2.3457
eV/atom
Corrected total energy
-68.3575
eV
Raw total energy
-64.8460
eV

Electronic Structure

Indirect band gap
2.7591
eV
Direct band gap
2.7619
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_670_spg8

Decomposition

K3BO3 KBO2

Computed at

2023-06-24 05:37:08.193550

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: agm005656788).

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 agm005656788
data_agm005656788
_cell_length_a     5.45523
_cell_length_b     5.45523
_cell_length_c     7.15570
_cell_angle_alpha  77.49097
_cell_angle_beta   77.49097
_cell_angle_gamma  68.06281
_cell_volume       190.66593
_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 0.93065 0.93065 0.10163 1.00000
  K2 K 0.09085 0.09085 0.52351 1.00000
  K3 K 0.31786 0.31786 0.09790 1.00000
  K4 K 0.69839 0.69839 0.83042 1.00000
  B1 B 0.43023 0.43023 0.66884 1.00000
  B2 B 0.55899 0.55899 0.29499 1.00000
  O1 O 0.23310 0.62968 0.75966 1.00000
  O2 O 0.81018 0.41482 0.21348 1.00000
  O3 O 0.41482 0.81018 0.21348 1.00000
  O4 O 0.62968 0.23310 0.75966 1.00000
  O5 O 0.42831 0.42831 0.46517 1.00000
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