DyTlS2O9
Alexandria ALEXAlex-ID: agm005227611 · Space group: P2_1/c (#14)
Basic Information
Formula
DyTlS2O9
Alex-ID
agm005227611
Elements
4
Sites
52
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
799.13
ų
Cell a
8.4844
Å
Cell b
10.7095
Å
Cell c
10.2421
Å
α angle
120.83
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
DyTlS2O9
Dy
4.00 · 7.7%
Tl
4.00 · 7.7%
S
8.00 · 15.4%
O
36.00 · 69.2%
Energy & Stability
Energy above hull
0.1907
eV/atom
Formation energy
-2.1546
eV/atom
Corrected total energy
-351.4332
eV
Raw total energy
-320.8431
eV
Electronic Structure
Indirect band gap
1.1655
eV
Direct band gap
1.1871
eV
DOS at Fermi level
-0.0196
Total magnetisation
8.3668
μB
Additional Information
Prototype ID
ABC2D9_4_spg14
Decomposition
TlSO4 Dy2(SO4)3 Tl2O3 SO12
Computed at
2024-10-09 11:56:14
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: agm005227611).
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 agm005227611
data_agm005227611
_cell_length_a 8.48445
_cell_length_b 10.70953
_cell_length_c 10.24214
_cell_angle_alpha 120.83043
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 799.13475
_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
Dy1 Dy 0.37218 0.97115 0.71986 1.00000
Dy2 Dy 0.62782 0.02885 0.28014 1.00000
Dy3 Dy 0.87218 0.52885 0.78014 1.00000
Dy4 Dy 0.12782 0.47115 0.21986 1.00000
Tl1 Tl 0.33878 0.67581 0.95835 1.00000
Tl2 Tl 0.66122 0.32419 0.04165 1.00000
Tl3 Tl 0.83878 0.82419 0.54165 1.00000
Tl4 Tl 0.16122 0.17581 0.45835 1.00000
S1 S 0.12869 0.31298 0.87555 1.00000
S2 S 0.87131 0.68702 0.12445 1.00000
S3 S 0.62869 0.18702 0.62445 1.00000
S4 S 0.37131 0.81298 0.37555 1.00000
S5 S 0.19862 0.60980 0.59859 1.00000
S6 S 0.80138 0.39020 0.40141 1.00000
S7 S 0.69862 0.89020 0.90141 1.00000
S8 S 0.30138 0.10980 0.09859 1.00000
O1 O 0.79554 0.02486 0.97699 1.00000
O2 O 0.20446 0.97514 0.02301 1.00000
O3 O 0.29554 0.47514 0.52301 1.00000
O4 O 0.70446 0.52486 0.47699 1.00000
O5 O 0.20166 0.17071 0.76994 1.00000
O6 O 0.79834 0.82929 0.23006 1.00000
O7 O 0.70166 0.32929 0.73006 1.00000
O8 O 0.29834 0.67071 0.26994 1.00000
O9 O 0.30313 0.74087 0.67485 1.00000
O10 O 0.69687 0.25913 0.32515 1.00000
O11 O 0.80313 0.75913 0.82515 1.00000
O12 O 0.19687 0.24087 0.17485 1.00000
O13 O 0.40241 0.11909 0.98475 1.00000
O14 O 0.59759 0.88091 0.01525 1.00000
O15 O 0.90241 0.38091 0.51525 1.00000
O16 O 0.09759 0.61909 0.48475 1.00000
O17 O 0.12380 0.93654 0.79396 1.00000
O18 O 0.87620 0.06346 0.20604 1.00000
O19 O 0.62380 0.56346 0.70604 1.00000
O20 O 0.37620 0.43654 0.29396 1.00000
O21 O 0.24902 0.41759 0.98546 1.00000
O22 O 0.75098 0.58241 0.01454 1.00000
O23 O 0.74902 0.08241 0.51454 1.00000
O24 O 0.25098 0.91759 0.48546 1.00000
O25 O 0.00443 0.30458 0.97374 1.00000
O26 O 0.99557 0.69542 0.02626 1.00000
O27 O 0.50443 0.19542 0.52626 1.00000
O28 O 0.49557 0.80458 0.47374 1.00000
O29 O 0.06133 0.37065 0.78203 1.00000
O30 O 0.93867 0.62935 0.21797 1.00000
O31 O 0.56133 0.12935 0.71797 1.00000
O32 O 0.43867 0.87065 0.28203 1.00000
O33 O 0.60205 0.89102 0.78094 1.00000
O34 O 0.39795 0.10898 0.21906 1.00000
O35 O 0.10205 0.60898 0.71906 1.00000
O36 O 0.89795 0.39102 0.28094 1.00000
