Navigation

HEAS Data Platform · Materials Science Database

Tl2Cu3Cl8

Alexandria ALEX

Alex-ID: agm017267043 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Tl2Cu3Cl8
Alex-ID
agm017267043
Elements
3
Sites
26
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
890.54
ų
Cell a
6.4901
Å
Cell b
10.4034
Å
Cell c
13.3802
Å
α angle
90.00
°
β angle
99.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Cu3Cl8
Tl
4.00 · 15.4%
Cu
6.00 · 23.1%
Cl
16.00 · 61.5%

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
-1.0049
eV/atom
Corrected total energy
-80.6147
eV
Raw total energy
-80.6147
eV

Electronic Structure

Indirect band gap
0.2914
eV
Direct band gap
0.3069
eV
DOS at Fermi level
4.0440
Total magnetisation
6.0966
μB

Additional Information

Prototype ID

A2B3C8_1173_spg14

Decomposition

TlCl2 Tl(CuCl2)2 CuCl2

Computed at

2025-02-25 11:42:25

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: agm017267043).

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 agm017267043
data_agm017267043
_cell_length_a     6.49012
_cell_length_b     10.40338
_cell_length_c     13.38016
_cell_angle_alpha  90.00000
_cell_angle_beta   99.68509
_cell_angle_gamma  90.00000
_cell_volume       890.54125
_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 0.20034 0.98072 0.85527 1.00000
  Tl2 Tl 0.79966 0.48072 0.64473 1.00000
  Tl3 Tl 0.20034 0.51928 0.35527 1.00000
  Tl4 Tl 0.79966 0.01928 0.14473 1.00000
  Cu1 Cu 0.72848 0.73498 0.88450 1.00000
  Cu2 Cu 0.50000 0.50000 0.00000 1.00000
  Cu3 Cu 0.27152 0.23498 0.61550 1.00000
  Cu4 Cu 0.72848 0.76502 0.38450 1.00000
  Cu5 Cu 0.50000 0.00000 0.50000 1.00000
  Cu6 Cu 0.27152 0.26502 0.11550 1.00000
  Cl1 Cl 0.73839 0.95024 0.90327 1.00000
  Cl2 Cl 0.74333 0.51391 0.89677 1.00000
  Cl3 Cl 0.51943 0.21768 0.51101 1.00000
  Cl4 Cl 0.07182 0.23736 0.73665 1.00000
  Cl5 Cl 0.48057 0.71768 0.98899 1.00000
  Cl6 Cl 0.92818 0.73736 0.76335 1.00000
  Cl7 Cl 0.73839 0.54976 0.40327 1.00000
  Cl8 Cl 0.25667 0.01391 0.60323 1.00000
  Cl9 Cl 0.74333 0.98609 0.39677 1.00000
  Cl10 Cl 0.26161 0.45024 0.59673 1.00000
  Cl11 Cl 0.48057 0.78232 0.48899 1.00000
  Cl12 Cl 0.51943 0.28232 0.01101 1.00000
  Cl13 Cl 0.92818 0.76264 0.26335 1.00000
  Cl14 Cl 0.07182 0.26264 0.23665 1.00000
  Cl15 Cl 0.25667 0.48609 0.10323 1.00000
  Cl16 Cl 0.26161 0.04976 0.09673 1.00000
Get direct link