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Tl3Cr2TeSe6

Alexandria ALEX

Alex-ID: agm004635806 · Space group: C2/m (#12)

Basic Information

Formula
Tl3Cr2TeSe6
Alex-ID
agm004635806
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.78
ų
Cell a
6.7473
Å
Cell b
6.7473
Å
Cell c
8.1356
Å
α angle
97.86
°
β angle
97.86
°
γ angle
119.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Cr2TeSe6
Tl
3.00 · 25.0%
Cr
2.00 · 16.7%
Te
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0685
eV/atom
Formation energy
-0.3363
eV/atom
Corrected total energy
-54.4669
eV
Raw total energy
-54.4669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0218
eV
DOS at Fermi level
4.1203
Total magnetisation
6.8864
μB

Additional Information

Prototype ID

AB2C3D6_221_spg12

Decomposition

Tl4TeSe4 Tl(CrSe2)2 Te

Computed at

2022-07-01 17:03:49.424944

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: agm004635806).

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 agm004635806
data_agm004635806
_cell_length_a     6.74733
_cell_length_b     6.74733
_cell_length_c     8.13564
_cell_angle_alpha  97.85848
_cell_angle_beta   97.85848
_cell_angle_gamma  119.92940
_cell_volume       308.78382
_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 0.16006 0.83994 0.50000 1.00000
  Tl2 Tl 0.83994 0.16006 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.33296 0.66704 0.00000 1.00000
  Cr2 Cr 0.66704 0.33296 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.93852 0.58049 0.81408 1.00000
  Se2 Se 0.70229 0.70229 0.18201 1.00000
  Se3 Se 0.06148 0.41951 0.18592 1.00000
  Se4 Se 0.58049 0.93852 0.81408 1.00000
  Se5 Se 0.29771 0.29771 0.81799 1.00000
  Se6 Se 0.41951 0.06148 0.18592 1.00000
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