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CsTlCl3

Alexandria ALEX

Alex-ID: agm014046953 · Space group: P1 (#1)

Basic Information

Formula
CsTlCl3
Alex-ID
agm014046953
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
368.95
ų
Cell a
6.1368
Å
Cell b
7.7043
Å
Cell c
7.8036
Å
α angle
90.24
°
β angle
89.97
°
γ angle
90.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTlCl3
Cs
2.00 · 20.0%
Tl
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
-1.6606
eV/atom
Corrected total energy
-30.5741
eV
Raw total energy
-30.5741
eV

Electronic Structure

Indirect band gap
0.7174
eV
Direct band gap
1.1880
eV
DOS at Fermi level
-0.0776
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_37_spg38

Decomposition

CsTlCl3

Computed at

2024-12-23 04:28:13

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: agm014046953).

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 agm014046953
data_agm014046953
_cell_length_a     6.13682
_cell_length_b     7.70435
_cell_length_c     7.80355
_cell_angle_alpha  90.24341
_cell_angle_beta   89.96900
_cell_angle_gamma  90.28698
_cell_volume       368.94575
_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 0.42081 0.00721 0.41129 1.00000
  Cs2 Cs 0.42286 0.50332 0.89828 1.00000
  Tl1 Tl 0.92050 0.50867 0.40945 1.00000
  Tl2 Tl 0.86559 0.00850 0.91042 1.00000
  Cl1 Cl 0.93034 0.71541 0.76006 1.00000
  Cl2 Cl 0.42390 0.50420 0.42234 1.00000
  Cl3 Cl 0.44380 0.00614 0.90934 1.00000
  Cl4 Cl 0.92627 0.85913 0.20146 1.00000
  Cl5 Cl 0.92837 0.30335 0.05919 1.00000
  Cl6 Cl 0.92835 0.15963 0.61988 1.00000
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