Cs(TlCl2)3

Alexandria ALEX

Alex-ID: agm006033552 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Cs(TlCl2)3

Alex-ID

agm006033552

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

717.24

Å³

Cell a

8.0252

Cell b

7.9467

Cell c

11.2485

α angle

88.93

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs(TlCl2)3

2.00 · 10.0%

6.00 · 30.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0215

eV/atom

Formation energy

-1.4521

eV/atom

Corrected total energy

-59.9982

Raw total energy

-59.9982

Electronic Structure

Indirect band gap

1.9856

Direct band gap

1.9856

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C6_419_spg14

Decomposition

Tl2Cl3 CsTlCl3

Computed at

2023-09-14 01:25:11

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: agm006033552).

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 agm006033552
data_agm006033552
_cell_length_a     8.02521
_cell_length_b     7.94668
_cell_length_c     11.24853
_cell_angle_alpha  88.92982
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       717.23619
_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 0.50000 0.50000 0.50000 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.08560 0.48564 0.22567 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  Tl3 Tl 0.91440 0.51436 0.77433 1.00000
  Tl4 Tl 0.41440 0.98564 0.72567 1.00000
  Tl5 Tl 0.00000 0.00000 0.50000 1.00000
  Tl6 Tl 0.58560 0.01436 0.27433 1.00000
  Cl1 Cl 0.79655 0.37493 0.05550 1.00000
  Cl2 Cl 0.85068 0.26892 0.41223 1.00000
  Cl3 Cl 0.53488 0.35480 0.79020 1.00000
  Cl4 Cl 0.46512 0.64520 0.20980 1.00000
  Cl5 Cl 0.14932 0.73108 0.58777 1.00000
  Cl6 Cl 0.20345 0.62507 0.94450 1.00000
  Cl7 Cl 0.70345 0.87493 0.55550 1.00000
  Cl8 Cl 0.64932 0.76892 0.91223 1.00000
  Cl9 Cl 0.96512 0.85480 0.29020 1.00000
  Cl10 Cl 0.03488 0.14520 0.70980 1.00000
  Cl11 Cl 0.35068 0.23108 0.08777 1.00000
  Cl12 Cl 0.29655 0.12507 0.44450 1.00000

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