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CsTl3

Alexandria ALEX

Alex-ID: agm002145676 · Space group: C2 (#5)

Basic Information

Formula
CsTl3
Alex-ID
agm002145676
Elements
2
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
493.25
ų
Cell a
7.2472
Å
Cell b
7.2472
Å
Cell c
11.1738
Å
α angle
113.39
°
β angle
113.39
°
γ angle
84.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTl3
Cs
3.00 · 25.0%
Tl
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0224
eV/atom
Formation energy
-0.0714
eV/atom
Corrected total energy
-24.7224
eV
Raw total energy
-24.7224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0940
eV
DOS at Fermi level
5.6600
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_363_spg5

Decomposition

CsTl3

Computed at

2018-06-12 00:35:54

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: agm002145676).

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 agm002145676
data_agm002145676
_cell_length_a     7.24722
_cell_length_b     7.24722
_cell_length_c     11.17381
_cell_angle_alpha  113.39256
_cell_angle_beta   113.39256
_cell_angle_gamma  84.19706
_cell_volume       493.24854
_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 0.02998 0.97002 0.00000 1.00000
  Cs2 Cs 0.67815 0.18295 0.26185 1.00000
  Cs3 Cs 0.81705 0.32185 0.73815 1.00000
  Tl1 Tl 0.47942 0.52058 0.00000 1.00000
  Tl2 Tl 0.41931 0.74267 0.28856 1.00000
  Tl3 Tl 0.25733 0.58069 0.71144 1.00000
  Tl4 Tl 0.37520 0.05229 0.81296 1.00000
  Tl5 Tl 0.94771 0.62480 0.18704 1.00000
  Tl6 Tl 0.58792 0.75830 0.61212 1.00000
  Tl7 Tl 0.24170 0.41208 0.38788 1.00000
  Tl8 Tl 0.23274 0.06652 0.50087 1.00000
  Tl9 Tl 0.93348 0.76726 0.49913 1.00000
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