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CsTl

Alexandria ALEX

Alex-ID: agm004445802 · Space group: I4/m (#87)

Basic Information

Formula
CsTl
Alex-ID
agm004445802
Elements
2
Sites
16
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
809.63
ų
Cell a
13.0777
Å
Cell b
13.0777
Å
Cell c
4.7340
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTl
Cs
8.00 · 50.0%
Tl
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0579
eV/atom
Formation energy
-0.0528
eV/atom
Corrected total energy
-26.6267
eV
Raw total energy
-26.6267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
9.6231
Total magnetisation
0.4813
μB

Additional Information

Prototype ID

AB_2191_spg139

Decomposition

CsTl

Computed at

2022-05-30 02:52:22.148234

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: agm004445802).

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 agm004445802
data_agm004445802
_cell_length_a     13.07771
_cell_length_b     13.07771
_cell_length_c     4.73395
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       809.63104
_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 0.32270 0.63958 0.00000 1.00000
  Cs2 Cs 0.67730 0.36042 0.00000 1.00000
  Cs3 Cs 0.36042 0.32270 0.00000 1.00000
  Cs4 Cs 0.63958 0.67730 0.00000 1.00000
  Cs5 Cs 0.82270 0.13958 0.50000 1.00000
  Cs6 Cs 0.17730 0.86042 0.50000 1.00000
  Cs7 Cs 0.86042 0.82270 0.50000 1.00000
  Cs8 Cs 0.13958 0.17730 0.50000 1.00000
  Tl1 Tl 0.37130 0.01626 0.00000 1.00000
  Tl2 Tl 0.62870 0.98374 0.00000 1.00000
  Tl3 Tl 0.98374 0.37130 0.00000 1.00000
  Tl4 Tl 0.01626 0.62870 0.00000 1.00000
  Tl5 Tl 0.87130 0.51626 0.50000 1.00000
  Tl6 Tl 0.12870 0.48374 0.50000 1.00000
  Tl7 Tl 0.48374 0.87130 0.50000 1.00000
  Tl8 Tl 0.51626 0.12870 0.50000 1.00000
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