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TlCrCuTe3

Alexandria ALEX

Alex-ID: agm002145332 · Space group: P2_1/m (#11)

Basic Information

Formula
TlCrCuTe3
Alex-ID
agm002145332
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
329.15
ų
Cell a
3.9777
Å
Cell b
8.6071
Å
Cell c
10.5466
Å
α angle
114.28
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCrCuTe3
Cr
2.00 · 16.7%
Tl
2.00 · 16.7%
Te
6.00 · 50.0%
Cu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-0.1950
eV/atom
Corrected total energy
-53.4896
eV
Raw total energy
-53.4896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
4.5509
Total magnetisation
5.0002
μB

Additional Information

Prototype ID

ABCD3_1_spg11

Decomposition

Tl2Te Tl2Te3 Tl(CuTe)2 Cr2CuTe4

Computed at

2018-06-12 00:49:17

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: agm002145332).

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 agm002145332
data_agm002145332
_cell_length_a     3.97766
_cell_length_b     8.60713
_cell_length_c     10.54663
_cell_angle_alpha  114.27721
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       329.14621
_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
  Cr1 Cr 0.25000 0.31150 0.83717 1.00000
  Cr2 Cr 0.75000 0.68850 0.16283 1.00000
  Tl1 Tl 0.25000 0.74110 0.71457 1.00000
  Tl2 Tl 0.75000 0.25890 0.28543 1.00000
  Te1 Te 0.75000 0.09838 0.84699 1.00000
  Te2 Te 0.25000 0.90162 0.15301 1.00000
  Te3 Te 0.25000 0.25550 0.56208 1.00000
  Te4 Te 0.75000 0.74450 0.43792 1.00000
  Te5 Te 0.75000 0.54743 0.87730 1.00000
  Te6 Te 0.25000 0.45257 0.12270 1.00000
  Cu1 Cu 0.25000 0.92456 0.40620 1.00000
  Cu2 Cu 0.75000 0.07544 0.59380 1.00000
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