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K2LiBO3

Alexandria ALEX

Alex-ID: agm010733154 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
K2LiBO3
Alex-ID
agm010733154
Elements
4
Sites
28
Space group
P-1 (#2)
Crystal system
triclinic
Volume
452.71
ų
Cell a
6.4389
Å
Cell b
6.9235
Å
Cell c
10.4574
Å
α angle
95.84
°
β angle
100.32
°
γ angle
95.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2LiBO3
K
8.00 · 28.6%
Li
4.00 · 14.3%
B
4.00 · 14.3%
O
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-2.3454
eV/atom
Corrected total energy
-168.3514
eV
Raw total energy
-159.9239
eV

Electronic Structure

Indirect band gap
3.2023
eV
Direct band gap
3.2181
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0776
μB

Additional Information

Prototype ID

ABC2D3_213_spg2

Decomposition

K2LiBO3

Computed at

2024-09-20 14:18:34.003190

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: agm010733154).

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 agm010733154
data_agm010733154
_cell_length_a     6.43888
_cell_length_b     6.92348
_cell_length_c     10.45741
_cell_angle_alpha  95.83708
_cell_angle_beta   100.32161
_cell_angle_gamma  95.95468
_cell_volume       452.70677
_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 0.68179 0.30242 0.96992 1.00000
  K2 K 0.87546 0.73070 0.52085 1.00000
  K3 K 0.31821 0.69758 0.03008 1.00000
  K4 K 0.12454 0.26930 0.47915 1.00000
  K5 K 0.79058 0.79631 0.88549 1.00000
  K6 K 0.20942 0.20369 0.11451 1.00000
  K7 K 0.35308 0.76826 0.36800 1.00000
  K8 K 0.64692 0.23174 0.63200 1.00000
  Li1 Li 0.23323 0.06609 0.78368 1.00000
  Li2 Li 0.24618 0.56024 0.76041 1.00000
  Li3 Li 0.75382 0.43976 0.23959 1.00000
  Li4 Li 0.76677 0.93391 0.21632 1.00000
  B1 B 0.32303 0.81503 0.66085 1.00000
  B2 B 0.06369 0.31921 0.83560 1.00000
  B3 B 0.67697 0.18497 0.33915 1.00000
  B4 B 0.93631 0.68079 0.16440 1.00000
  O1 O 0.28943 0.34158 0.86016 1.00000
  O2 O 0.37784 0.83398 0.79929 1.00000
  O3 O 0.04131 0.86709 0.16485 1.00000
  O4 O 0.62216 0.16602 0.20071 1.00000
  O5 O 0.27725 0.98000 0.60070 1.00000
  O6 O 0.29230 0.62805 0.59166 1.00000
  O7 O 0.71057 0.65842 0.13984 1.00000
  O8 O 0.72275 0.02000 0.39930 1.00000
  O9 O 0.96081 0.48107 0.80808 1.00000
  O10 O 0.95869 0.13291 0.83515 1.00000
  O11 O 0.70770 0.37195 0.40834 1.00000
  O12 O 0.03919 0.51893 0.19192 1.00000
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