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KTlBP2HO9

Alexandria ALEX

Alex-ID: agm006347326 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
KTlBP2HO9
Alex-ID
agm006347326
Elements
6
Sites
30
Space group
P-1 (#2)
Crystal system
triclinic
Volume
388.08
ų
Cell a
5.4296
Å
Cell b
8.4321
Å
Cell c
8.6252
Å
α angle
89.33
°
β angle
100.40
°
γ angle
92.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTlBP2HO9
K
2.00 · 6.7%
Tl
2.00 · 6.7%
B
2.00 · 6.7%
P
4.00 · 13.3%
H
2.00 · 6.7%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3647
eV/atom
Corrected total energy
-208.5983
eV
Raw total energy
-195.9570
eV

Electronic Structure

Indirect band gap
2.4834
eV
Direct band gap
2.5175
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE2F9_0_spg2

Decomposition

KTlBP2HO9

Computed at

2025-01-02 13:39:00

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: agm006347326).

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 agm006347326
data_agm006347326
_cell_length_a     5.42962
_cell_length_b     8.43210
_cell_length_c     8.62515
_cell_angle_alpha  89.33354
_cell_angle_beta   100.39957
_cell_angle_gamma  92.30578
_cell_volume       388.08107
_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 0.28283 0.82920 0.61366 1.00000
  K2 K 0.71717 0.17080 0.38634 1.00000
  Tl1 Tl 0.28472 0.31079 0.70901 1.00000
  Tl2 Tl 0.71528 0.68921 0.29099 1.00000
  B1 B 0.09648 0.23258 0.05987 1.00000
  B2 B 0.90352 0.76742 0.94013 1.00000
  P1 P 0.18802 0.92520 0.19500 1.00000
  P2 P 0.21548 0.42991 0.31215 1.00000
  P3 P 0.78452 0.57009 0.68785 1.00000
  P4 P 0.81198 0.07480 0.80500 1.00000
  H1 H 0.38764 0.38688 0.04318 1.00000
  H2 H 0.61236 0.61312 0.95682 1.00000
  O1 O 0.03406 0.08296 0.71590 1.00000
  O2 O 0.09464 0.57784 0.35985 1.00000
  O3 O 0.02439 0.34026 0.17763 1.00000
  O4 O 0.26670 0.31995 0.97010 1.00000
  O5 O 0.13521 0.81914 0.04356 1.00000
  O6 O 0.27899 0.30864 0.44831 1.00000
  O7 O 0.23993 0.10013 0.14384 1.00000
  O8 O 0.54179 0.52956 0.75734 1.00000
  O9 O 0.43279 0.87729 0.29994 1.00000
  O10 O 0.56721 0.12271 0.70006 1.00000
  O11 O 0.45821 0.47044 0.24266 1.00000
  O12 O 0.76007 0.89987 0.85616 1.00000
  O13 O 0.72101 0.69136 0.55169 1.00000
  O14 O 0.86479 0.18086 0.95644 1.00000
  O15 O 0.73330 0.68005 0.02990 1.00000
  O16 O 0.97561 0.65974 0.82237 1.00000
  O17 O 0.90536 0.42216 0.64015 1.00000
  O18 O 0.96594 0.91704 0.28410 1.00000
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