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TlFe(CuCl3)2

Alexandria ALEX

Alex-ID: agm004979639 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
TlFe(CuCl3)2
Alex-ID
agm004979639
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
563.02
ų
Cell a
7.7949
Å
Cell b
9.0600
Å
Cell c
9.0600
Å
α angle
82.93
°
β angle
69.73
°
γ angle
69.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlFe(CuCl3)2
Tl
2.00 · 10.0%
Fe
2.00 · 10.0%
Cu
4.00 · 20.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0340
eV/atom
Formation energy
-1.0403
eV/atom
Corrected total energy
-74.1504
eV
Raw total energy
-74.1504
eV

Electronic Structure

Indirect band gap
0.3417
eV
Direct band gap
0.3699
eV
DOS at Fermi level
0.2481
Total magnetisation
10.0507
μB

Additional Information

Prototype ID

ABC2D6_426_spg15

Decomposition

TlFeCl4 Cu3Cl4 Cu

Computed at

2023-01-10 12:16:45.965039

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: agm004979639).

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 agm004979639
data_agm004979639
_cell_length_a     7.79493
_cell_length_b     9.05997
_cell_length_c     9.05997
_cell_angle_alpha  82.93187
_cell_angle_beta   69.72853
_cell_angle_gamma  69.72853
_cell_volume       563.02352
_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 0.25000 0.79973 0.20027 1.00000
  Tl2 Tl 0.75000 0.20027 0.79973 1.00000
  Fe1 Fe 0.25000 0.17994 0.82006 1.00000
  Fe2 Fe 0.75000 0.82006 0.17994 1.00000
  Cu1 Cu 0.32407 0.73052 0.64480 1.00000
  Cu2 Cu 0.17593 0.35520 0.26948 1.00000
  Cu3 Cu 0.67593 0.26948 0.35520 1.00000
  Cu4 Cu 0.82407 0.64480 0.73052 1.00000
  Cl1 Cl 0.17845 0.96248 0.81385 1.00000
  Cl2 Cl 0.32155 0.18615 0.03752 1.00000
  Cl3 Cl 0.82155 0.03752 0.18615 1.00000
  Cl4 Cl 0.67845 0.81385 0.96248 1.00000
  Cl5 Cl 0.49488 0.83200 0.39660 1.00000
  Cl6 Cl 0.00512 0.60340 0.16800 1.00000
  Cl7 Cl 0.50512 0.16800 0.60340 1.00000
  Cl8 Cl 0.99488 0.39660 0.83200 1.00000
  Cl9 Cl 0.06354 0.73781 0.58220 1.00000
  Cl10 Cl 0.43646 0.41780 0.26219 1.00000
  Cl11 Cl 0.93646 0.26219 0.41780 1.00000
  Cl12 Cl 0.56354 0.58220 0.73781 1.00000
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