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Tl2Cr(CuTe2)2

Alexandria ALEX

Alex-ID: agm004559809 · Space group: C2/m (#12)

Basic Information

Formula
Tl2Cr(CuTe2)2
Alex-ID
agm004559809
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
241.78
ų
Cell a
4.0625
Å
Cell b
8.1922
Å
Cell c
8.0349
Å
α angle
110.15
°
β angle
104.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Cr(CuTe2)2
Tl
2.00 · 22.2%
Cr
1.00 · 11.1%
Cu
2.00 · 22.2%
Te
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
-0.1741
eV/atom
Corrected total energy
-36.8095
eV
Raw total energy
-36.8095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
4.1402
Total magnetisation
2.7481
μB

Additional Information

Prototype ID

AB2C2D4_0_spg12

Decomposition

Tl(CuTe)2 Tl2Te Cr2CuTe4 Cu

Computed at

2022-06-19 12:43:56.089215

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: agm004559809).

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 agm004559809
data_agm004559809
_cell_length_a     4.06252
_cell_length_b     8.19223
_cell_length_c     8.03486
_cell_angle_alpha  110.14564
_cell_angle_beta   104.64361
_cell_angle_gamma  90.00000
_cell_volume       241.77593
_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 0.13158 0.56811 0.26316 1.00000
  Tl2 Tl 0.86842 0.43189 0.73684 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.69505 0.98730 0.39010 1.00000
  Cu2 Cu 0.30495 0.01270 0.60990 1.00000
  Te1 Te 0.18941 0.18717 0.37882 1.00000
  Te2 Te 0.81059 0.81283 0.62118 1.00000
  Te3 Te 0.51883 0.78475 0.03766 1.00000
  Te4 Te 0.48117 0.21525 0.96234 1.00000
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