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Tl3Cr(BiTe3)2

Alexandria ALEX

Alex-ID: agm004645877 · Space group: C2/m (#12)

Basic Information

Formula
Tl3Cr(BiTe3)2
Alex-ID
agm004645877
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
404.83
ų
Cell a
7.6494
Å
Cell b
7.6494
Å
Cell c
8.3798
Å
α angle
98.72
°
β angle
98.72
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Cr(BiTe3)2
Tl
3.00 · 25.0%
Cr
1.00 · 8.3%
Bi
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
-0.2698
eV/atom
Corrected total energy
-46.5714
eV
Raw total energy
-46.5714
eV

Electronic Structure

Indirect band gap
0.0521
eV
Direct band gap
0.4301
eV
DOS at Fermi level
0.4985
Total magnetisation
3.0077
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

TlCrTe2 TlBiTe2

Computed at

2022-06-27 03:30:30.410127

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: agm004645877).

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 agm004645877
data_agm004645877
_cell_length_a     7.64944
_cell_length_b     7.64944
_cell_length_c     8.37976
_cell_angle_alpha  98.72425
_cell_angle_beta   98.72425
_cell_angle_gamma  119.95718
_cell_volume       404.83095
_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 0.17766 0.82234 0.50000 1.00000
  Tl2 Tl 0.82234 0.17766 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.33454 0.66546 0.00000 1.00000
  Bi2 Bi 0.66546 0.33454 0.00000 1.00000
  Te1 Te 0.93282 0.63451 0.79533 1.00000
  Te2 Te 0.77266 0.77266 0.21068 1.00000
  Te3 Te 0.06718 0.36549 0.20467 1.00000
  Te4 Te 0.63451 0.93282 0.79533 1.00000
  Te5 Te 0.22734 0.22734 0.78932 1.00000
  Te6 Te 0.36549 0.06718 0.20467 1.00000
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