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Tl2CrCuTe4

Alexandria ALEX

Alex-ID: agm004769743 · Space group: Fddd (#70)

Basic Information

Formula
Tl2CrCuTe4
Alex-ID
agm004769743
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
515.46
ų
Cell a
5.9742
Å
Cell b
7.7014
Å
Cell c
12.5164
Å
α angle
84.69
°
β angle
76.19
°
γ angle
67.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2CrCuTe4
Tl
4.00 · 25.0%
Cr
2.00 · 12.5%
Cu
2.00 · 12.5%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0900
eV/atom
Formation energy
-0.1213
eV/atom
Corrected total energy
-64.1061
eV
Raw total energy
-64.1061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
5.7045
Total magnetisation
1.9782
μB

Additional Information

Prototype ID

ABC2D4_114_spg70

Decomposition

Tl2Te Tl2Te3 Tl(CuTe)2 Cr2CuTe4

Computed at

2022-07-13 14:56:45.122134

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: agm004769743).

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 agm004769743
data_agm004769743
_cell_length_a     5.97421
_cell_length_b     7.70137
_cell_length_c     12.51643
_cell_angle_alpha  84.68873
_cell_angle_beta   76.19284
_cell_angle_gamma  67.17815
_cell_volume       515.45600
_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 0.18511 0.00000 0.62978 1.00000
  Tl2 Tl 0.81489 0.00000 0.37022 1.00000
  Tl3 Tl 0.56489 0.50000 0.87022 1.00000
  Tl4 Tl 0.93511 0.50000 0.12978 1.00000
  Cr1 Cr 0.75000 0.50000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.25000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.27664 0.79297 0.11996 1.00000
  Te2 Te 0.18956 0.20703 0.88004 1.00000
  Te3 Te 0.93040 0.79297 0.88004 1.00000
  Te4 Te 0.60341 0.20703 0.11996 1.00000
  Te5 Te 0.47336 0.70703 0.38004 1.00000
  Te6 Te 0.56044 0.29297 0.61996 1.00000
  Te7 Te 0.81960 0.70703 0.61996 1.00000
  Te8 Te 0.14659 0.29297 0.38004 1.00000
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