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KNi(BO2)3

Alexandria ALEX

Alex-ID: agm018317076 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
KNi(BO2)3
Alex-ID
agm018317076
Elements
4
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
283.29
ų
Cell a
6.9706
Å
Cell b
7.0130
Å
Cell c
6.9396
Å
α angle
64.29
°
β angle
72.25
°
γ angle
70.74
°

Composition

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

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
-2.4478
eV/atom
Corrected total energy
-167.1861
eV
Raw total energy
-154.4306
eV

Electronic Structure

Indirect band gap
3.4577
eV
Direct band gap
3.4777
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0620
μB

Additional Information

Prototype ID

ABC3D6_26_spg2

Decomposition

K2B4O7 K5B19O31 Ni3(BO3)2

Computed at

2024-09-25 15:54:36.105010

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: agm018317076).

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 agm018317076
data_agm018317076
_cell_length_a     6.97060
_cell_length_b     7.01304
_cell_length_c     6.93963
_cell_angle_alpha  64.29197
_cell_angle_beta   72.24718
_cell_angle_gamma  70.73862
_cell_volume       283.28514
_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 0.73391 0.20661 0.42061 1.00000
  K2 K 0.26609 0.79339 0.57939 1.00000
  Ni1 Ni 0.31981 0.14652 0.88791 1.00000
  Ni2 Ni 0.68019 0.85348 0.11209 1.00000
  B1 B 0.24713 0.32143 0.43344 1.00000
  B2 B 0.75287 0.67857 0.56656 1.00000
  B3 B 0.31236 0.67296 0.15893 1.00000
  B4 B 0.68764 0.32704 0.84107 1.00000
  B5 B 0.09267 0.49621 0.09650 1.00000
  B6 B 0.90733 0.50379 0.90350 1.00000
  O1 O 0.13523 0.41983 0.91162 1.00000
  O2 O 0.86477 0.58017 0.08838 1.00000
  O3 O 0.28025 0.15564 0.62134 1.00000
  O4 O 0.71975 0.84436 0.37866 1.00000
  O5 O 0.40017 0.84307 0.09842 1.00000
  O6 O 0.59983 0.15693 0.90158 1.00000
  O7 O 0.80462 0.32875 0.96679 1.00000
  O8 O 0.19538 0.67125 0.03321 1.00000
  O9 O 0.13204 0.31936 0.30250 1.00000
  O10 O 0.86796 0.68064 0.69750 1.00000
  O11 O 0.33978 0.50019 0.35735 1.00000
  O12 O 0.66022 0.49981 0.64265 1.00000
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