Cs2Tl(CuCl2)3

Alexandria ALEX

Alex-ID: agm071531797 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula

Cs2Tl(CuCl2)3

Alex-ID

agm071531797

Elements

Sites

Space group

P4_332 (#212)

Crystal system

cubic

Volume

1,583.30

Å³

Cell a

11.6552

Cell b

11.6552

Cell c

11.6552

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs2Tl(CuCl2)3

8.00 · 16.7%

4.00 · 8.3%

12.00 · 25.0%

24.00 · 50.0%

Energy & Stability

Energy above hull

0.0551

eV/atom

Formation energy

-1.3048

eV/atom

Corrected total energy

-158.9596

Raw total energy

-158.9596

Electronic Structure

Indirect band gap

2.9278

Direct band gap

2.9287

DOS at Fermi level

0.0000

Total magnetisation

0.1938

μB

Additional Information

Prototype ID

AB2C3D6_650_spg212

Decomposition

Cs3Cu3Cl8 Cs3Cu2Cl5 TlCl Cu

Computed at

2024-09-11 18:51:06.530769

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: agm071531797).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm071531797
data_agm071531797
_cell_length_a     11.65524
_cell_length_b     11.65524
_cell_length_c     11.65524
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1583.29982
_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
  Cs1 Cs 0.42064 0.42064 0.42064 1.00000
  Cs2 Cs 0.07936 0.57936 0.92064 1.00000
  Cs3 Cs 0.57936 0.92064 0.07936 1.00000
  Cs4 Cs 0.92064 0.07936 0.57936 1.00000
  Cs5 Cs 0.67064 0.17064 0.32936 1.00000
  Cs6 Cs 0.82936 0.82936 0.82936 1.00000
  Cs7 Cs 0.17064 0.32936 0.67064 1.00000
  Cs8 Cs 0.32936 0.67064 0.17064 1.00000
  Tl1 Tl 0.12500 0.12500 0.12500 1.00000
  Tl2 Tl 0.37500 0.87500 0.62500 1.00000
  Tl3 Tl 0.87500 0.62500 0.37500 1.00000
  Tl4 Tl 0.62500 0.37500 0.87500 1.00000
  Cu1 Cu 0.12500 0.71222 0.53778 1.00000
  Cu2 Cu 0.37500 0.28778 0.03778 1.00000
  Cu3 Cu 0.87500 0.21222 0.96222 1.00000
  Cu4 Cu 0.62500 0.78778 0.46222 1.00000
  Cu5 Cu 0.53778 0.12500 0.71222 1.00000
  Cu6 Cu 0.03778 0.37500 0.28778 1.00000
  Cu7 Cu 0.96222 0.87500 0.21222 1.00000
  Cu8 Cu 0.46222 0.62500 0.78778 1.00000
  Cu9 Cu 0.71222 0.53778 0.12500 1.00000
  Cu10 Cu 0.28778 0.03778 0.37500 1.00000
  Cu11 Cu 0.21222 0.96222 0.87500 1.00000
  Cu12 Cu 0.78778 0.46222 0.62500 1.00000
  Cl1 Cl 0.58959 0.40693 0.15799 1.00000
  Cl2 Cl 0.91041 0.59307 0.65799 1.00000
  Cl3 Cl 0.41041 0.90693 0.34201 1.00000
  Cl4 Cl 0.08959 0.09307 0.84201 1.00000
  Cl5 Cl 0.15799 0.58959 0.40693 1.00000
  Cl6 Cl 0.65799 0.91041 0.59307 1.00000
  Cl7 Cl 0.34201 0.41041 0.90693 1.00000
  Cl8 Cl 0.84201 0.08959 0.09307 1.00000
  Cl9 Cl 0.40693 0.15799 0.58959 1.00000
  Cl10 Cl 0.59307 0.65799 0.91041 1.00000
  Cl11 Cl 0.90693 0.34201 0.41041 1.00000
  Cl12 Cl 0.09307 0.84201 0.08959 1.00000
  Cl13 Cl 0.65693 0.33959 0.59201 1.00000
  Cl14 Cl 0.84307 0.66041 0.09201 1.00000
  Cl15 Cl 0.15693 0.16041 0.40799 1.00000
  Cl16 Cl 0.34307 0.83959 0.90799 1.00000
  Cl17 Cl 0.83959 0.90799 0.34307 1.00000
  Cl18 Cl 0.16041 0.40799 0.15693 1.00000
  Cl19 Cl 0.66041 0.09201 0.84307 1.00000
  Cl20 Cl 0.33959 0.59201 0.65693 1.00000
  Cl21 Cl 0.40799 0.15693 0.16041 1.00000
  Cl22 Cl 0.90799 0.34307 0.83959 1.00000
  Cl23 Cl 0.59201 0.65693 0.33959 1.00000
  Cl24 Cl 0.09201 0.84307 0.66041 1.00000

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