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KTl2(BO3)2

Alexandria ALEX

Alex-ID: agm004574802 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
KTl2(BO3)2
Alex-ID
agm004574802
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
164.74
ų
Cell a
5.7164
Å
Cell b
5.4471
Å
Cell c
6.6039
Å
α angle
110.69
°
β angle
90.72
°
γ angle
60.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTl2(BO3)2
K
1.00 · 9.1%
Tl
2.00 · 18.2%
B
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1441
eV/atom
Formation energy
-1.9357
eV/atom
Corrected total energy
-70.2312
eV
Raw total energy
-66.0175
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6771
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_297_spg2

Decomposition

Tl3BO3 K2B4O7 Tl2O3 KBO2

Computed at

2022-06-23 06:01:15.367793

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: agm004574802).

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 agm004574802
data_agm004574802
_cell_length_a     5.71639
_cell_length_b     5.44713
_cell_length_c     6.60392
_cell_angle_alpha  110.69460
_cell_angle_beta   90.71548
_cell_angle_gamma  60.83915
_cell_volume       164.74180
_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 0.50000 0.00000 0.50000 1.00000
  Tl1 Tl 0.82307 0.40054 0.78010 1.00000
  Tl2 Tl 0.17693 0.59946 0.21990 1.00000
  B1 B 0.18096 0.72043 0.75554 1.00000
  B2 B 0.81904 0.27957 0.24446 1.00000
  O1 O 0.40743 0.74808 0.75925 1.00000
  O2 O 0.84190 0.47040 0.15727 1.00000
  O3 O 0.97276 0.87363 0.65597 1.00000
  O4 O 0.15810 0.52960 0.84273 1.00000
  O5 O 0.02724 0.12637 0.34403 1.00000
  O6 O 0.59257 0.25192 0.24075 1.00000
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