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KFe(BO2)3

Alexandria ALEX

Alex-ID: agm018325909 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
KFe(BO2)3
Alex-ID
agm018325909
Elements
4
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
295.59
ų
Cell a
6.9723
Å
Cell b
6.9651
Å
Cell c
7.2093
Å
α angle
64.45
°
β angle
74.65
°
γ angle
71.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KFe(BO2)3
K
2.00 · 9.1%
Fe
2.00 · 9.1%
B
6.00 · 27.3%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.6215
eV/atom
Corrected total energy
-176.3666
eV
Raw total energy
-162.4731
eV

Electronic Structure

Indirect band gap
3.4420
eV
Direct band gap
3.5422
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC3D6_26_spg2

Decomposition

KFe(BO2)3

Computed at

2024-10-16 04:11:36.450230

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: agm018325909).

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 agm018325909
data_agm018325909
_cell_length_a     6.97234
_cell_length_b     6.96512
_cell_length_c     7.20929
_cell_angle_alpha  64.45248
_cell_angle_beta   74.64812
_cell_angle_gamma  71.07713
_cell_volume       295.58739
_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 0.73823 0.21676 0.41076 1.00000
  K2 K 0.26177 0.78324 0.58924 1.00000
  Fe1 Fe 0.32127 0.14783 0.86861 1.00000
  Fe2 Fe 0.67873 0.85217 0.13139 1.00000
  B1 B 0.24543 0.32504 0.42499 1.00000
  B2 B 0.75457 0.67496 0.57501 1.00000
  B3 B 0.30037 0.68348 0.16715 1.00000
  B4 B 0.69963 0.31652 0.83285 1.00000
  B5 B 0.09216 0.49859 0.09477 1.00000
  B6 B 0.90784 0.50141 0.90523 1.00000
  O1 O 0.13387 0.41295 0.92490 1.00000
  O2 O 0.86613 0.58705 0.07510 1.00000
  O3 O 0.28564 0.15597 0.60476 1.00000
  O4 O 0.71436 0.84403 0.39524 1.00000
  O5 O 0.37641 0.85856 0.12001 1.00000
  O6 O 0.62359 0.14144 0.87999 1.00000
  O7 O 0.80571 0.32618 0.96333 1.00000
  O8 O 0.19429 0.67382 0.03667 1.00000
  O9 O 0.12795 0.32456 0.29756 1.00000
  O10 O 0.87205 0.67544 0.70244 1.00000
  O11 O 0.33114 0.50725 0.35858 1.00000
  O12 O 0.66886 0.49275 0.64142 1.00000
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