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Tl2SeO4

Alexandria ALEX

Alex-ID: agm003445501 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
Tl2SeO4
Alex-ID
agm003445501
Elements
3
Sites
7
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
188.11
ų
Cell a
6.4925
Å
Cell b
6.4925
Å
Cell c
6.4029
Å
α angle
120.28
°
β angle
120.66
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2SeO4
Tl
2.00 · 28.6%
Se
1.00 · 14.3%
O
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-1.2153
eV/atom
Corrected total energy
-36.5634
eV
Raw total energy
-33.7542
eV

Electronic Structure

Indirect band gap
2.4730
eV
Direct band gap
3.1147
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_34_spg121

Decomposition

Tl2SeO4

Computed at

2022-03-01 00:58:42.032726

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: agm003445501).

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 agm003445501
data_agm003445501
_cell_length_a     6.49253
_cell_length_b     6.49253
_cell_length_c     6.40290
_cell_angle_alpha  120.28347
_cell_angle_beta   120.66007
_cell_angle_gamma  89.98736
_cell_volume       188.11437
_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 0.75030 0.25061 0.49993 1.00000
  Tl2 Tl 0.24932 0.74963 0.49993 1.00000
  Se1 Se 0.00002 0.99999 0.00002 1.00000
  O1 O 0.95440 0.25705 0.21144 1.00000
  O2 O 0.25892 0.95602 0.21494 1.00000
  O3 O 0.04488 0.04470 0.78687 1.00000
  O4 O 0.74217 0.74199 0.78687 1.00000
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