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Tl3TeSe

Alexandria ALEX

Alex-ID: agm005754712 · Space group: Fmmm (#69)

Basic Information

Formula
Tl3TeSe
Alex-ID
agm005754712
Elements
3
Sites
10
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
335.34
ų
Cell a
6.4768
Å
Cell b
6.4767
Å
Cell c
9.1441
Å
α angle
105.88
°
β angle
105.81
°
γ angle
103.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3TeSe
Tl
6.00 · 60.0%
Te
2.00 · 20.0%
Se
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0689
eV/atom
Formation energy
-0.2469
eV/atom
Corrected total energy
-29.9310
eV
Raw total energy
-29.9310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1866
eV
DOS at Fermi level
1.3294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7305_spg69

Decomposition

Tl2Te3 Tl2Te Tl2Se

Computed at

2023-07-05 19:13:20.743624

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: agm005754712).

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 agm005754712
data_agm005754712
_cell_length_a     6.47684
_cell_length_b     6.47673
_cell_length_c     9.14411
_cell_angle_alpha  105.88200
_cell_angle_beta   105.80630
_cell_angle_gamma  103.24277
_cell_volume       335.34366
_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 0.30021 0.80005 0.10025 1.00000
  Tl2 Tl 0.69979 0.19995 0.89975 1.00000
  Tl3 Tl 0.09273 0.19353 0.28626 1.00000
  Tl4 Tl 0.90727 0.80647 0.71374 1.00000
  Tl5 Tl 0.69356 0.59300 0.28656 1.00000
  Tl6 Tl 0.30644 0.40700 0.71344 1.00000
  Te1 Te 0.67753 0.17753 0.50000 1.00000
  Te2 Te 0.32247 0.82247 0.50000 1.00000
  Se1 Se 0.25007 0.25007 0.00000 1.00000
  Se2 Se 0.74993 0.74993 1.00000 1.00000
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