KTlAsHO5
Alexandria ALEXAlex-ID: agm006337828 · Space group: P4_32_12 (#96)
Basic Information
Formula
KTlAsHO5
Alex-ID
agm006337828
Elements
5
Sites
72
Space group
P4_32_12 (#96)
Crystal system
tetragonal
Volume
1,163.19
ų
Cell a
9.8189
Å
Cell b
9.8189
Å
Cell c
12.0648
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KTlAsHO5
K
8.00 · 11.1%
Tl
8.00 · 11.1%
As
8.00 · 11.1%
H
8.00 · 11.1%
O
40.00 · 55.6%
Energy & Stability
Energy above hull
0.0127
eV/atom
Formation energy
-1.6257
eV/atom
Corrected total energy
-406.2436
eV
Raw total energy
-378.1519
eV
Electronic Structure
Indirect band gap
1.6271
eV
Direct band gap
1.6617
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0002
μB
Additional Information
Prototype ID
ABCDE5_17_spg96
Decomposition
K3Tl2(AsO4)3 Tl2O3 H2O
Computed at
2024-10-23 09:24:17.090732
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: agm006337828).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006337828
data_agm006337828
_cell_length_a 9.81894
_cell_length_b 9.81894
_cell_length_c 12.06484
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1163.19132
_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 0.98268 0.30870 0.27585 1.00000
K2 K 0.01732 0.69130 0.77585 1.00000
K3 K 0.80870 0.51732 0.52585 1.00000
K4 K 0.19130 0.48268 0.02585 1.00000
K5 K 0.69130 0.01732 0.22415 1.00000
K6 K 0.30870 0.98268 0.72415 1.00000
K7 K 0.51732 0.80870 0.47415 1.00000
K8 K 0.48268 0.19130 0.97415 1.00000
Tl1 Tl 0.59766 0.40234 0.25000 1.00000
Tl2 Tl 0.40234 0.59766 0.75000 1.00000
Tl3 Tl 0.90234 0.90234 0.50000 1.00000
Tl4 Tl 0.09766 0.09766 0.00000 1.00000
Tl5 Tl 0.15232 0.84768 0.25000 1.00000
Tl6 Tl 0.84768 0.15232 0.75000 1.00000
Tl7 Tl 0.34768 0.34768 0.50000 1.00000
Tl8 Tl 0.65232 0.65232 0.00000 1.00000
As1 As 0.83888 0.68596 0.25490 1.00000
As2 As 0.16112 0.31404 0.75490 1.00000
As3 As 0.18596 0.66112 0.50490 1.00000
As4 As 0.81404 0.33888 0.00490 1.00000
As5 As 0.31404 0.16112 0.24510 1.00000
As6 As 0.68596 0.83888 0.74510 1.00000
As7 As 0.66112 0.18596 0.49510 1.00000
As8 As 0.33888 0.81404 0.99510 1.00000
H1 H 0.10982 0.05500 0.40151 1.00000
H2 H 0.89018 0.94500 0.90151 1.00000
H3 H 0.55500 0.39018 0.65151 1.00000
H4 H 0.44500 0.60982 0.15151 1.00000
H5 H 0.94500 0.89018 0.09849 1.00000
H6 H 0.05500 0.10982 0.59849 1.00000
H7 H 0.39018 0.55500 0.34849 1.00000
H8 H 0.60982 0.44500 0.84849 1.00000
O1 O 0.82997 0.51383 0.99603 1.00000
O2 O 0.17003 0.48617 0.49603 1.00000
O3 O 0.01383 0.67003 0.24603 1.00000
O4 O 0.98617 0.32997 0.74603 1.00000
O5 O 0.48617 0.17003 0.50397 1.00000
O6 O 0.51383 0.82997 0.00397 1.00000
O7 O 0.67003 0.01383 0.75397 1.00000
O8 O 0.32997 0.98617 0.25397 1.00000
O9 O 0.71691 0.28204 0.11532 1.00000
O10 O 0.28309 0.71796 0.61532 1.00000
O11 O 0.78204 0.78309 0.36532 1.00000
O12 O 0.21796 0.21691 0.86532 1.00000
O13 O 0.71796 0.28309 0.38468 1.00000
O14 O 0.28204 0.71691 0.88468 1.00000
O15 O 0.78309 0.78204 0.63468 1.00000
O16 O 0.21691 0.21796 0.13468 1.00000
O17 O 0.79178 0.51996 0.28010 1.00000
O18 O 0.20822 0.48004 0.78010 1.00000
O19 O 0.01996 0.70822 0.53010 1.00000
O20 O 0.98004 0.29178 0.03010 1.00000
O21 O 0.48004 0.20822 0.21990 1.00000
O22 O 0.51996 0.79178 0.71990 1.00000
O23 O 0.70822 0.01996 0.46990 1.00000
O24 O 0.29178 0.98004 0.96990 1.00000
O25 O 0.77138 0.76404 0.13874 1.00000
O26 O 0.22862 0.23596 0.63874 1.00000
O27 O 0.26404 0.72862 0.38874 1.00000
O28 O 0.73596 0.27138 0.88874 1.00000
O29 O 0.23596 0.22862 0.36126 1.00000
O30 O 0.76404 0.77138 0.86126 1.00000
O31 O 0.72862 0.26404 0.61126 1.00000
O32 O 0.27138 0.73596 0.11126 1.00000
O33 O 0.46179 0.49647 0.38000 1.00000
O34 O 0.53821 0.50353 0.88000 1.00000
O35 O 0.99647 0.03821 0.63000 1.00000
O36 O 0.00353 0.96179 0.13000 1.00000
O37 O 0.50353 0.53821 0.12000 1.00000
O38 O 0.49647 0.46179 0.62000 1.00000
O39 O 0.03821 0.99647 0.37000 1.00000
O40 O 0.96179 0.00353 0.87000 1.00000
