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Tl2Cr2InTe6

Alexandria ALEX

Alex-ID: agm004587751 · Space group: C2/m (#12)

Basic Information

Formula
Tl2Cr2InTe6
Alex-ID
agm004587751
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
349.67
ų
Cell a
7.2167
Å
Cell b
7.2167
Å
Cell c
8.1763
Å
α angle
97.91
°
β angle
97.91
°
γ angle
121.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Cr2InTe6
Tl
2.00 · 18.2%
Cr
2.00 · 18.2%
In
1.00 · 9.1%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0563
eV/atom
Formation energy
-0.2294
eV/atom
Corrected total energy
-48.1220
eV
Raw total energy
-48.1220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
5.8535
Total magnetisation
5.4880
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

TlInTe2 Tl(CrTe2)2

Computed at

2022-06-23 13:41:26.882961

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: agm004587751).

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 agm004587751
data_agm004587751
_cell_length_a     7.21666
_cell_length_b     7.21666
_cell_length_c     8.17626
_cell_angle_alpha  97.91143
_cell_angle_beta   97.91143
_cell_angle_gamma  121.18886
_cell_volume       349.66805
_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 0.84434 0.15566 0.00000 1.00000
  Tl2 Tl 0.15566 0.84434 0.00000 1.00000
  Cr1 Cr 0.32929 0.67071 0.50000 1.00000
  Cr2 Cr 0.67071 0.32929 0.50000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.70000 0.70000 0.69002 1.00000
  Te2 Te 0.06134 0.42092 0.69622 1.00000
  Te3 Te 0.30000 0.30000 0.30998 1.00000
  Te4 Te 0.42092 0.06134 0.69622 1.00000
  Te5 Te 0.93866 0.57908 0.30378 1.00000
  Te6 Te 0.57908 0.93866 0.30378 1.00000
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