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TlW(SO4)2

Alexandria ALEX

Alex-ID: agm018959693 · Space group: C2/m (#12)

Basic Information

Formula
TlW(SO4)2
Alex-ID
agm018959693
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.39
ų
Cell a
5.0592
Å
Cell b
5.0592
Å
Cell c
8.5249
Å
α angle
86.22
°
β angle
93.78
°
γ angle
116.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlW(SO4)2
Tl
1.00 · 8.3%
W
1.00 · 8.3%
S
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.9159
eV/atom
Corrected total energy
-86.2313
eV
Raw total energy
-74.9350
eV

Electronic Structure

Indirect band gap
3.8871
eV
Direct band gap
4.0897
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

TlW(SO4)2

Computed at

2024-12-09 08:18:27

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: agm018959693).

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 agm018959693
data_agm018959693
_cell_length_a     5.05920
_cell_length_b     5.05920
_cell_length_c     8.52495
_cell_angle_alpha  86.21735
_cell_angle_beta   93.78265
_cell_angle_gamma  116.08167
_cell_volume       195.38712
_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
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  W1 W 0.00000 0.00000 0.50000 1.00000
  S1 S 0.63066 0.36934 0.29992 1.00000
  S2 S 0.36934 0.63066 0.70008 1.00000
  O1 O 0.24400 0.30245 0.68323 1.00000
  O2 O 0.75335 0.24665 0.43302 1.00000
  O3 O 0.68950 0.31050 0.14421 1.00000
  O4 O 0.31050 0.68950 0.85579 1.00000
  O5 O 0.24665 0.75335 0.56698 1.00000
  O6 O 0.69755 0.75600 0.68323 1.00000
  O7 O 0.30245 0.24400 0.31677 1.00000
  O8 O 0.75600 0.69755 0.31677 1.00000
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