Navigation

HEAS Data Platform · Materials Science Database

KTlBAs2HO9

Alexandria ALEX

Alex-ID: agm006347340 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
KTlBAs2HO9
Alex-ID
agm006347340
Elements
6
Sites
30
Space group
P-1 (#2)
Crystal system
triclinic
Volume
418.69
ų
Cell a
5.7001
Å
Cell b
8.5944
Å
Cell c
8.6630
Å
α angle
90.34
°
β angle
92.23
°
γ angle
99.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTlBAs2HO9
K
2.00 · 6.7%
Tl
2.00 · 6.7%
B
2.00 · 6.7%
As
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
-1.8600
eV/atom
Corrected total energy
-190.4157
eV
Raw total energy
-177.7745
eV

Electronic Structure

Indirect band gap
2.0700
eV
Direct band gap
2.0939
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABCDE2F9_0_spg2

Decomposition

KTlBAs2HO9

Computed at

2025-01-22 16:01:19

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: agm006347340).

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 agm006347340
data_agm006347340
_cell_length_a     5.70006
_cell_length_b     8.59443
_cell_length_c     8.66300
_cell_angle_alpha  90.33783
_cell_angle_beta   92.22997
_cell_angle_gamma  99.11056
_cell_volume       418.68777
_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 0.70634 0.37444 0.17251 1.00000
  K2 K 0.29366 0.62556 0.82749 1.00000
  Tl1 Tl 0.71678 0.28405 0.69952 1.00000
  Tl2 Tl 0.28322 0.71595 0.30048 1.00000
  B1 B 0.91865 0.93077 0.75891 1.00000
  B2 B 0.08135 0.06923 0.24109 1.00000
  As1 As 0.80965 0.81093 0.06702 1.00000
  As2 As 0.77530 0.67878 0.54595 1.00000
  As3 As 0.22470 0.32122 0.45405 1.00000
  As4 As 0.19035 0.18907 0.93298 1.00000
  H1 H 0.67784 0.96923 0.58712 1.00000
  H2 H 0.32216 0.03077 0.41288 1.00000
  O1 O 0.95185 0.28767 0.92391 1.00000
  O2 O 0.91636 0.61781 0.39253 1.00000
  O3 O 0.98805 0.80287 0.66233 1.00000
  O4 O 0.79364 0.03450 0.66012 1.00000
  O5 O 0.85430 0.98551 0.17511 1.00000
  O6 O 0.64715 0.53165 0.66325 1.00000
  O7 O 0.74719 0.86302 0.87725 1.00000
  O8 O 0.44196 0.20799 0.50400 1.00000
  O9 O 0.55168 0.69627 0.11385 1.00000
  O10 O 0.44832 0.30373 0.88615 1.00000
  O11 O 0.55804 0.79201 0.49600 1.00000
  O12 O 0.25281 0.13698 0.12275 1.00000
  O13 O 0.35285 0.46835 0.33675 1.00000
  O14 O 0.14570 0.01449 0.82489 1.00000
  O15 O 0.20636 0.96550 0.33988 1.00000
  O16 O 0.01195 0.19713 0.33767 1.00000
  O17 O 0.08364 0.38219 0.60747 1.00000
  O18 O 0.04815 0.71233 0.07609 1.00000
Get direct link