Navigation

HEAS Data Platform · Materials Science Database

Tl(SeO4)2

Alexandria ALEX

Alex-ID: agm005854075 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Tl(SeO4)2
Alex-ID
agm005854075
Elements
3
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
404.23
ų
Cell a
7.0484
Å
Cell b
8.0724
Å
Cell c
8.7763
Å
α angle
70.80
°
β angle
66.32
°
γ angle
64.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(SeO4)2
Tl
2.00 · 9.1%
Se
4.00 · 18.2%
O
16.00 · 72.7%

Energy & Stability

Energy above hull
0.1193
eV/atom
Formation energy
-0.8829
eV/atom
Corrected total energy
-117.4502
eV
Raw total energy
-106.2135
eV

Electronic Structure

Indirect band gap
0.0361
eV
Direct band gap
0.0772
eV
DOS at Fermi level
10.1959
Total magnetisation
2.1448
μB

Additional Information

Prototype ID

AB2C8_1270_spg15

Decomposition

Tl2(SeO4)3 Se2O5 O2

Computed at

2023-10-21 03:47:39

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: agm005854075).

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 agm005854075
data_agm005854075
_cell_length_a     7.04835
_cell_length_b     8.07241
_cell_length_c     8.77626
_cell_angle_alpha  70.79948
_cell_angle_beta   66.32440
_cell_angle_gamma  64.11473
_cell_volume       404.22513
_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 0.99698 0.75000 0.25000 1.00000
  Tl2 Tl 0.00302 0.25000 0.75000 1.00000
  Se1 Se 0.83345 0.86599 0.94190 1.00000
  Se2 Se 0.35866 0.36599 0.44190 1.00000
  Se3 Se 0.64134 0.63401 0.55810 1.00000
  Se4 Se 0.16655 0.13401 0.05810 1.00000
  O1 O 0.37554 0.72598 0.57713 1.00000
  O2 O 0.11653 0.97159 0.23476 1.00000
  O3 O 0.72659 0.96558 0.11710 1.00000
  O4 O 0.24948 0.19889 0.48126 1.00000
  O5 O 0.27341 0.03442 0.88290 1.00000
  O6 O 0.92964 0.30111 0.01874 1.00000
  O7 O 0.75052 0.80111 0.51874 1.00000
  O8 O 0.19073 0.46558 0.61710 1.00000
  O9 O 0.07036 0.69889 0.98126 1.00000
  O10 O 0.67865 0.77402 0.92287 1.00000
  O11 O 0.67712 0.47159 0.73476 1.00000
  O12 O 0.32288 0.52841 0.26524 1.00000
  O13 O 0.32135 0.22598 0.07713 1.00000
  O14 O 0.80927 0.53442 0.38290 1.00000
  O15 O 0.62446 0.27402 0.42287 1.00000
  O16 O 0.88347 0.02841 0.76524 1.00000
Get direct link